smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1nonc1CC(=O)NCc1cccc(-c2nnn[n-]2)c1 ZINC000219851420 230397097 /nfs/dbraw/zinc/39/70/97/230397097.db2.gz BGGRPXKSBRJJHO-UHFFFAOYSA-N -1 3 299.294 0.417 50 0 CCAAHM Cc1nonc1CC(=O)NCc1cccc(-c2nn[n-]n2)c1 ZINC000219851420 230397098 /nfs/dbraw/zinc/39/70/98/230397098.db2.gz BGGRPXKSBRJJHO-UHFFFAOYSA-N -1 3 299.294 0.417 50 0 CCAAHM CC(C)S(=O)(=O)[N-]c1cnn([C@@H]2CCOC2)c1 ZINC000096123270 185102790 /nfs/dbraw/zinc/10/27/90/185102790.db2.gz MJNNARNCOCZVAQ-SNVBAGLBSA-N -1 3 259.331 0.995 50 0 CCAAHM CN(C)S(=O)(=O)[N-]c1cnn(C2CCOCC2)c1 ZINC000096123390 185102956 /nfs/dbraw/zinc/10/29/56/185102956.db2.gz WBUFUDCMEBHVMH-UHFFFAOYSA-N -1 3 274.346 0.453 50 0 CCAAHM O=C(NCc1cc(=O)[n-]cn1)[C@H]1COc2ccccc2C1 ZINC000095502222 349614449 /nfs/dbraw/zinc/61/44/49/349614449.db2.gz SLMRUAJZERFTSX-LLVKDONJSA-N -1 3 285.303 0.637 50 0 CCAAHM O=C([O-])CCn1cc(CN2CCN(CC3CC3)CC2)cn1 ZINC000097179321 349632235 /nfs/dbraw/zinc/63/22/35/349632235.db2.gz NFEVHUIQJNKCMK-UHFFFAOYSA-N -1 3 292.383 0.885 50 0 CCAAHM Cc1nnc(SCc2cc(=O)[n-]c(=O)[nH]2)s1 ZINC000000984072 347952636 /nfs/dbraw/zinc/95/26/36/347952636.db2.gz TXIPMJFTQPYBOU-UHFFFAOYSA-N -1 3 256.312 0.515 50 0 CCAAHM O=c1[nH]cc(S(=O)(=O)[N-]c2ccccc2)c(=O)[nH]1 ZINC000001750590 347962300 /nfs/dbraw/zinc/96/23/00/347962300.db2.gz IJJVITJBNLKROU-UHFFFAOYSA-N -1 3 267.266 0.276 50 0 CCAAHM CCCOC(=O)[C@H](C)Nc1n[n-]c(=S)[nH]c1=O ZINC000001748842 347962377 /nfs/dbraw/zinc/96/23/77/347962377.db2.gz ILVKJTDPVJACNN-YFKPBYRVSA-N -1 3 258.303 0.993 50 0 CCAAHM CC(=O)Nc1ccc(-n2cc(C(C)=O)c([O-])nc2=O)cc1 ZINC000000481080 347947879 /nfs/dbraw/zinc/94/78/79/347947879.db2.gz FAMNZSQUOKPDJV-UHFFFAOYSA-N -1 3 287.275 0.687 50 0 CCAAHM CC(=O)Nc1ccc(-n2cc(C(C)=O)c(=O)[n-]c2=O)cc1 ZINC000000481080 347947884 /nfs/dbraw/zinc/94/78/84/347947884.db2.gz FAMNZSQUOKPDJV-UHFFFAOYSA-N -1 3 287.275 0.687 50 0 CCAAHM Cc1cc(C)cc(NS(=O)(=O)c2c[nH]c(=O)[n-]c2=O)c1 ZINC000004270299 347992180 /nfs/dbraw/zinc/99/21/80/347992180.db2.gz KJTJFMKDLBEEDM-UHFFFAOYSA-N -1 3 295.320 0.893 50 0 CCAAHM O=C(CC[C@@H]1NC(=O)[N-]C1=O)NCc1ccccc1Cl ZINC000033026985 348144155 /nfs/dbraw/zinc/14/41/55/348144155.db2.gz FUQRRBONGBLFRA-JTQLQIEISA-N -1 3 295.726 0.944 50 0 CCAAHM COC([O-])=NC(=O)CN1CCN(c2ccccc2)CC1 ZINC000035362428 348158959 /nfs/dbraw/zinc/15/89/59/348158959.db2.gz WFFKVFUJSVVZEQ-UHFFFAOYSA-N -1 3 277.324 0.691 50 0 CCAAHM COC(=O)[N-]C(=O)CN1CCN(c2ccccc2)CC1 ZINC000035362428 348158962 /nfs/dbraw/zinc/15/89/62/348158962.db2.gz WFFKVFUJSVVZEQ-UHFFFAOYSA-N -1 3 277.324 0.691 50 0 CCAAHM O=C(C[C@H]1NC(=O)[N-]C1=O)NCC1(c2ccccc2)CC1 ZINC000042849177 348297553 /nfs/dbraw/zinc/29/75/53/348297553.db2.gz XXZZBHRBTUNCLF-LLVKDONJSA-N -1 3 287.319 0.433 50 0 CCAAHM O=c1[n-]c(=O)c(N2CCN(Cc3ccccc3)CC2)c[nH]1 ZINC000059601214 348638175 /nfs/dbraw/zinc/63/81/75/348638175.db2.gz BQUYEGDTBNEKRQ-UHFFFAOYSA-N -1 3 286.335 0.385 50 0 CCAAHM CCC[C@@]1(CO)CCCN(Cc2cc(=O)[n-]c(=O)[nH]2)C1 ZINC000091411642 180148858 /nfs/dbraw/zinc/14/88/58/180148858.db2.gz XUQBKPALIUKCKB-CQSZACIVSA-N -1 3 281.356 0.850 50 0 CCAAHM O=C(C=Cc1ccco1)N1CC(n2c([O-])coc2=O)C1 ZINC000225695723 352011562 /nfs/dbraw/zinc/01/15/62/352011562.db2.gz JEWSCOZIXXEARZ-ONEGZZNKSA-N -1 3 276.248 0.482 50 0 CCAAHM O=C(CCCn1ccnc1)N1CCc2c(=O)[n-]cnc2C1 ZINC000299777884 354050356 /nfs/dbraw/zinc/05/03/56/354050356.db2.gz ODCYPVMGTRQUPE-UHFFFAOYSA-N -1 3 287.323 0.744 50 0 CCAAHM CO[C@](C)(C(=O)N1CCC[C@@]2(C1)NC(=O)[N-]C2=O)C1CC1 ZINC000408238975 357986542 /nfs/dbraw/zinc/98/65/42/357986542.db2.gz WFWSJCCSGSSCQW-KBPBESRZSA-N -1 3 295.339 0.002 50 0 CCAAHM C[C@](O)(CCCO)CNC(=O)c1cc([O-])ccc1F ZINC000584884872 359224274 /nfs/dbraw/zinc/22/42/74/359224274.db2.gz DETNOGIXBFEXJE-ZDUSSCGKSA-N -1 3 271.288 0.785 50 0 CCAAHM O=C1NCCN1CC[N-]S(=O)(=O)c1cccs1 ZINC000000146511 169553548 /nfs/dbraw/zinc/55/35/48/169553548.db2.gz MKWXDODYHNDTKP-UHFFFAOYSA-N -1 3 275.355 0.052 50 0 CCAAHM Clc1ccc(-c2nnn(Cc3nnn[n-]3)n2)cc1 ZINC000012374768 388782570 /nfs/dbraw/zinc/78/25/70/388782570.db2.gz RHDADGKKYHETDZ-UHFFFAOYSA-N -1 3 262.664 0.555 50 0 CCAAHM C[C@@H]1C[C@@H]([N-]S(C)(=O)=O)C(=O)N1c1ccccc1 ZINC000096428602 389061046 /nfs/dbraw/zinc/06/10/46/389061046.db2.gz MWWLQKWWQJYFFY-MWLCHTKSSA-N -1 3 268.338 0.730 50 0 CCAAHM COC[C@@H](NC(=O)c1ccccc1[O-])C(=O)OC ZINC000408513876 389371994 /nfs/dbraw/zinc/37/19/94/389371994.db2.gz SLYFOPSKBJSYPV-SECBINFHSA-N -1 3 253.254 0.310 50 0 CCAAHM CCOCCCNC(=O)NCc1nc(C)cc(=O)[n-]1 ZINC000426662014 389676413 /nfs/dbraw/zinc/67/64/13/389676413.db2.gz LJZGSVFQPAGWJF-UHFFFAOYSA-N -1 3 268.317 0.716 50 0 CCAAHM Cc1nnc([N-]C(=O)c2ccn3nnnc3c2)s1 ZINC000094993116 184912657 /nfs/dbraw/zinc/91/26/57/184912657.db2.gz UUYHTNPMUXWHME-UHFFFAOYSA-N -1 3 261.270 0.537 50 0 CCAAHM COc1ccc(CS(=O)(=O)c2nnc[n-]2)cc1 ZINC000005702670 170130839 /nfs/dbraw/zinc/13/08/39/170130839.db2.gz KCVPBNPFYJAIED-UHFFFAOYSA-N -1 3 253.283 0.787 50 0 CCAAHM CSc1ccc(-c2nnn(Cc3nnn[n-]3)n2)cc1 ZINC000006703537 170230615 /nfs/dbraw/zinc/23/06/15/170230615.db2.gz CSPUAMOVSMOHNN-UHFFFAOYSA-N -1 3 274.313 0.623 50 0 CCAAHM O=C(Cn1[n-]c(=O)c2ccccc2c1=O)NC1CC1 ZINC000006954060 170258951 /nfs/dbraw/zinc/25/89/51/170258951.db2.gz AESIQAXSUZPDCX-UHFFFAOYSA-N -1 3 259.265 0.381 50 0 CCAAHM COCCNC(=O)c1c([O-])nc2cc(C)ccn2c1=O ZINC000009830151 170386323 /nfs/dbraw/zinc/38/63/23/170386323.db2.gz DHJAWVDUOZCQJS-UHFFFAOYSA-N -1 3 277.280 0.085 50 0 CCAAHM Cc1noc(C)c1S(=O)(=O)[N-][C@H]1CCC[C@H](O)C1 ZINC000075156890 293938232 /nfs/dbraw/zinc/93/82/32/293938232.db2.gz WJJXWXCHTYLFPQ-UWVGGRQHSA-N -1 3 274.342 0.873 50 0 CCAAHM Cn1cnc(S(=O)(=O)[N-][C@@H](c2nccn2C)C2CC2)c1 ZINC000534637045 328334350 /nfs/dbraw/zinc/33/43/50/328334350.db2.gz HKCPJVWSIVMYOV-LLVKDONJSA-N -1 3 295.368 0.583 50 0 CCAAHM CC(C)(C)c1csc(NC(=O)C[C@@H]2NC(=O)[N-]C2=O)n1 ZINC000097922821 526837275 /nfs/dbraw/zinc/83/72/75/526837275.db2.gz QJIYSKDLIPVZJS-LURJTMIESA-N -1 3 296.352 0.977 50 0 CCAAHM Cc1cc(CN(C)Cc2cc(=O)[n-]c(=O)[nH]2)no1 ZINC000670461847 545236690 /nfs/dbraw/zinc/23/66/90/545236690.db2.gz SIEHMNJCMOYYRP-UHFFFAOYSA-N -1 3 250.258 0.816 50 0 CCAAHM O=C(NCCN1CCCC[C@@H]1CO)c1ncccc1[O-] ZINC000828711009 821810905 /nfs/dbraw/zinc/81/09/05/821810905.db2.gz YBPWKYOLWWMFPM-LLVKDONJSA-N -1 3 279.340 0.364 50 0 CCAAHM Cc1ccc(NC(=O)CN2CC[C@@H](c3nnn[n-]3)C2)cc1 ZINC000952883563 841589358 /nfs/dbraw/zinc/58/93/58/841589358.db2.gz PHABFZDJVNCBMS-LLVKDONJSA-N -1 3 286.339 0.936 50 0 CCAAHM Cc1ccc(NC(=O)CN2CC[C@@H](c3nn[n-]n3)C2)cc1 ZINC000952883563 841589363 /nfs/dbraw/zinc/58/93/63/841589363.db2.gz PHABFZDJVNCBMS-LLVKDONJSA-N -1 3 286.339 0.936 50 0 CCAAHM O=C(NCc1cc(-c2ccco2)on1)c1c[n-]nn1 ZINC000096148472 185106486 /nfs/dbraw/zinc/10/64/86/185106486.db2.gz XAFXOQXTKQYDIF-UHFFFAOYSA-N -1 3 259.225 0.983 50 0 CCAAHM O=C(NCc1cc(-c2ccco2)on1)c1cnn[n-]1 ZINC000096148472 185106487 /nfs/dbraw/zinc/10/64/87/185106487.db2.gz XAFXOQXTKQYDIF-UHFFFAOYSA-N -1 3 259.225 0.983 50 0 CCAAHM O=C(NCc1cc(-c2ccco2)on1)c1cn[n-]n1 ZINC000096148472 185106488 /nfs/dbraw/zinc/10/64/88/185106488.db2.gz XAFXOQXTKQYDIF-UHFFFAOYSA-N -1 3 259.225 0.983 50 0 CCAAHM CN(Cc1ccccn1)C(=O)CC[C@@H]1NC(=O)[N-]C1=O ZINC000097915185 530004980 /nfs/dbraw/zinc/00/49/80/530004980.db2.gz MSQFHXJRSXNQQJ-JTQLQIEISA-N -1 3 276.296 0.028 50 0 CCAAHM CSCC[C@@H](N)C(=O)N[C@H](CC(C)C)C(=O)[O-] ZINC000004557161 347997753 /nfs/dbraw/zinc/99/77/53/347997753.db2.gz PBOUVYGPDSARIS-RKDXNWHRSA-N -1 3 262.375 0.682 50 0 endogenous,in-man CCAAHM O=C(CSc1nc2n[nH]cc2c(=O)[n-]1)N1CCCC1 ZINC000013116793 348024826 /nfs/dbraw/zinc/02/48/26/348024826.db2.gz OTJYYVVGHBKIHI-UHFFFAOYSA-N -1 3 279.325 0.361 50 0 CCAAHM COC(=O)C[C@@H]1C(=O)[N-]C(=O)N1Cc1ccccc1 ZINC000019941796 348075019 /nfs/dbraw/zinc/07/50/19/348075019.db2.gz VQWRDPBJDYIGLK-SNVBAGLBSA-N -1 3 262.265 0.670 50 0 CCAAHM O=C(CC[C@@H]1NC(=O)[N-]C1=O)Nc1ccc(F)cc1 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O=c1[n-]c(=O)n(CCOC[C@H]2CCCO2)cc1Cl ZINC000085253436 349331889 /nfs/dbraw/zinc/33/18/89/349331889.db2.gz WQVKJEDSNYKMPA-MRVPVSSYSA-N -1 3 274.704 0.386 50 0 CCAAHM Cc1nc(C)c(CC(=O)N2CCN(C)C[C@H]2C)c(=O)[n-]1 ZINC000089499551 349391758 /nfs/dbraw/zinc/39/17/58/349391758.db2.gz RGNLSHZHBHIESN-SECBINFHSA-N -1 3 278.356 0.092 50 0 CCAAHM CCc1csc(CNC(=O)CC[C@@H]2NC(=O)[N-]C2=O)n1 ZINC000091644986 180214823 /nfs/dbraw/zinc/21/48/23/180214823.db2.gz LTJKELAIRZESFC-QMMMGPOBSA-N -1 3 296.352 0.310 50 0 CCAAHM Cc1cc(=O)[n-]c(NCCn2cc([C@@H]3CCOC3)nn2)n1 ZINC000091986307 180298491 /nfs/dbraw/zinc/29/84/91/180298491.db2.gz OTCUMWRWDPEVAQ-SNVBAGLBSA-N -1 3 290.327 0.286 50 0 CCAAHM O=C(CC[C@H]1NC(=O)[N-]C1=O)OCCc1cccs1 ZINC000170626525 350849112 /nfs/dbraw/zinc/84/91/12/350849112.db2.gz WSYZRKHRFPWAAE-SECBINFHSA-N -1 3 282.321 0.822 50 0 CCAAHM CCN(Cc1cccc(C(=O)[O-])c1)[C@H]1COC[C@@H]1O ZINC000216000687 351938756 /nfs/dbraw/zinc/93/87/56/351938756.db2.gz UIYFCTRLOXDNIG-STQMWFEESA-N -1 3 265.309 0.966 50 0 CCAAHM CCNc1ncc(CN2CCN(CC(=O)[O-])CC2)cn1 ZINC000244773690 352313462 /nfs/dbraw/zinc/31/34/62/352313462.db2.gz PERGZONRTOMQJW-UHFFFAOYSA-N -1 3 279.344 0.111 50 0 CCAAHM COc1cccc([O-])c1C(=O)N[C@@H]1C[C@@H](CO)N(C)C1 ZINC000244866514 352314474 /nfs/dbraw/zinc/31/44/74/352314474.db2.gz VXMNNMUWWFLQGX-ZJUUUORDSA-N -1 3 280.324 0.196 50 0 CCAAHM C[C@@H](CN1CCCCC1)NC(=O)c1nn(C)cc1C(=O)[O-] ZINC000020616232 295906937 /nfs/dbraw/zinc/90/69/37/295906937.db2.gz DYXUBOABASTZID-JTQLQIEISA-N -1 3 294.355 0.723 50 0 CCAAHM CC[C@H](C(=O)[O-])N1CCN([C@H]2CCC[C@H]2O)CC1 ZINC000364928701 357132647 /nfs/dbraw/zinc/13/26/47/357132647.db2.gz DGLOPLQJFYEMAW-GRYCIOLGSA-N -1 3 256.346 0.381 50 0 CCAAHM CC[C@@]1(O)CCCN(C(=O)c2cncc(=O)[n-]2)C1 ZINC000584892936 359233516 /nfs/dbraw/zinc/23/35/16/359233516.db2.gz AEMXZDAYNDCTLI-GFCCVEGCSA-N -1 3 251.286 0.147 50 0 CCAAHM Cc1c[nH]c(C(=O)NCCc2nc(C)cc(=O)[n-]2)n1 ZINC000584893945 359234408 /nfs/dbraw/zinc/23/44/08/359234408.db2.gz 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289.291 0.816 50 0 CCAAHM Cc1cc(NC(=O)CSC[C@H](N)C(=O)[O-])no1 ZINC000035082925 348155248 /nfs/dbraw/zinc/15/52/48/348155248.db2.gz RXNJWHDLTHHRPW-LURJTMIESA-N -1 3 259.287 0.067 50 0 CCAAHM C[C@H](C(=O)[O-])N1CCN(CC(=O)N2CCCCC2)CC1 ZINC000050877965 348481277 /nfs/dbraw/zinc/48/12/77/348481277.db2.gz QTJNEHINQVJSPI-GFCCVEGCSA-N -1 3 283.372 0.090 50 0 CCAAHM CCOC(=O)c1nccn1CCCc1nnn[n-]1 ZINC000072170589 348915760 /nfs/dbraw/zinc/91/57/60/348915760.db2.gz LBOWGCCYJARXBE-UHFFFAOYSA-N -1 3 250.262 0.206 50 0 CCAAHM CCOC(=O)c1nccn1CCCc1nn[n-]n1 ZINC000072170589 348915762 /nfs/dbraw/zinc/91/57/62/348915762.db2.gz LBOWGCCYJARXBE-UHFFFAOYSA-N -1 3 250.262 0.206 50 0 CCAAHM C[C@@H]1CN(C(=O)c2cnc[n-]c2=O)CC[C@@]1(O)C1CCC1 ZINC000091519357 180177672 /nfs/dbraw/zinc/17/76/72/180177672.db2.gz BAJBRNAGUQNGNW-BMIGLBTASA-N -1 3 291.351 0.783 50 0 CCAAHM C[C@@]1(O)CCCN(Cc2c[nH]nc2C(=O)[O-])CC1 ZINC000216265584 351940999 /nfs/dbraw/zinc/94/09/99/351940999.db2.gz ASZQSFAGQUOMAO-GFCCVEGCSA-N -1 3 253.302 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277.324 0.505 50 0 CCAAHM Cc1cc(=O)[n-]c(CCNC(=O)N2CCC[C@H](O)C2)n1 ZINC000426396404 389664593 /nfs/dbraw/zinc/66/45/93/389664593.db2.gz KMJFATZYTKFQER-JTQLQIEISA-N -1 3 280.328 0.199 50 0 CCAAHM O=C([O-])[C@H]1CN(C(=O)C2(N3CCCC3)CCCC2)CCO1 ZINC000426477421 389668006 /nfs/dbraw/zinc/66/80/06/389668006.db2.gz PIVVCPRKFKSSIE-GFCCVEGCSA-N -1 3 296.367 0.707 50 0 CCAAHM CN1C[C@@H](NC(=O)CCC(F)(F)F)C[C@H]1C(=O)[O-] ZINC000426470596 389668661 /nfs/dbraw/zinc/66/86/61/389668661.db2.gz KIEUJCPOQYTRAN-BQBZGAKWSA-N -1 3 268.235 0.602 50 0 CCAAHM CC(C)(C)N1C[C@H](CNC(=O)c2cncc(=O)[n-]2)CC1=O ZINC000426489768 389669236 /nfs/dbraw/zinc/66/92/36/389669236.db2.gz QXVINHNJBNQVOG-VIFPVBQESA-N -1 3 292.339 0.147 50 0 CCAAHM COc1cc(C(=O)[O-])cc(C(=O)NCCN(C)CCO)c1 ZINC000426523251 389671209 /nfs/dbraw/zinc/67/12/09/389671209.db2.gz UWPBJALUAYFAGO-UHFFFAOYSA-N -1 3 296.323 0.047 50 0 CCAAHM O=C(NCCn1c([O-])coc1=O)c1ccc(F)cc1 ZINC000575617220 390844371 /nfs/dbraw/zinc/84/43/71/390844371.db2.gz 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/nfs/dbraw/zinc/08/84/27/175088427.db2.gz XDESTZZDPOTVJS-NSHDSACASA-N -1 3 291.307 0.252 50 0 CCAAHM O=C(NC[C@H]1CCS(=O)(=O)C1)c1ccc2n[n-]nc2c1 ZINC000045075592 175303153 /nfs/dbraw/zinc/30/31/53/175303153.db2.gz GHFJMNWLYLUBMN-MRVPVSSYSA-N -1 3 294.336 0.122 50 0 CCAAHM CC(C)[C@H](NC(=O)c1c[n-]c2ccccc2c1=O)C(N)=O ZINC000071886034 176289589 /nfs/dbraw/zinc/28/95/89/176289589.db2.gz VOJMTQVDIIXSMJ-LBPRGKRZSA-N -1 3 287.319 0.768 50 0 CCAAHM COCCN1CC[C@H](NC(=O)c2ccccc2[O-])C1 ZINC000071886724 176290553 /nfs/dbraw/zinc/29/05/53/176290553.db2.gz ROUINTOIZGGSKA-NSHDSACASA-N -1 3 264.325 0.843 50 0 CCAAHM Cc1[nH]cnc1-c1nccn1CCCc1nnn[n-]1 ZINC000072131030 176321608 /nfs/dbraw/zinc/32/16/08/176321608.db2.gz DCAQEURVZKPXIX-UHFFFAOYSA-N -1 3 258.289 0.728 50 0 CCAAHM Cc1[nH]cnc1-c1nccn1CCCc1nn[n-]n1 ZINC000072131030 176321609 /nfs/dbraw/zinc/32/16/09/176321609.db2.gz DCAQEURVZKPXIX-UHFFFAOYSA-N -1 3 258.289 0.728 50 0 CCAAHM O=C([O-])COc1cccc(CN2CCC[C@](O)(CO)C2)c1 ZINC000072152226 176327593 /nfs/dbraw/zinc/32/75/93/176327593.db2.gz AWHLVGYUEGPZOQ-OAHLLOKOSA-N -1 3 295.335 0.469 50 0 CCAAHM CN1CCN(CCCNC(=O)[C@@H]2[C@@H](C(=O)[O-])C2(C)C)CC1 ZINC000072403914 176397289 /nfs/dbraw/zinc/39/72/89/176397289.db2.gz VSEIATKRXZRGLQ-RYUDHWBXSA-N -1 3 297.399 0.097 50 0 CCAAHM CC(=O)N[C@@H]1Cc2ccccc2[C@H]1NC(=O)c1c[n-]nn1 ZINC000072165387 277049976 /nfs/dbraw/zinc/04/99/76/277049976.db2.gz WXUUNEPMPCVUKU-DGCLKSJQSA-N -1 3 285.307 0.337 50 0 CCAAHM CC(=O)N[C@@H]1Cc2ccccc2[C@H]1NC(=O)c1cnn[n-]1 ZINC000072165387 277049978 /nfs/dbraw/zinc/04/99/78/277049978.db2.gz WXUUNEPMPCVUKU-DGCLKSJQSA-N -1 3 285.307 0.337 50 0 CCAAHM CC(=O)N[C@@H]1Cc2ccccc2[C@H]1NC(=O)c1cn[n-]n1 ZINC000072165387 277049979 /nfs/dbraw/zinc/04/99/79/277049979.db2.gz WXUUNEPMPCVUKU-DGCLKSJQSA-N -1 3 285.307 0.337 50 0 CCAAHM O=C(C1CC1)N1CCC(n2c([O-])coc2=O)CC1 ZINC000240067993 303547866 /nfs/dbraw/zinc/54/78/66/303547866.db2.gz SGQNOHCXUJUQGK-UHFFFAOYSA-N -1 3 252.270 0.366 50 0 CCAAHM O=C(Nc1c[nH]c(=O)[n-]c1=O)c1ncc(-c2ccccc2)o1 ZINC000206586582 567931884 /nfs/dbraw/zinc/93/18/84/567931884.db2.gz QQLLFDNEVMQSMQ-UHFFFAOYSA-N -1 3 298.258 0.971 50 0 CCAAHM O=S(=O)(C=C([O-])c1ccccc1)NC[C@@H]1CCCO1 ZINC000725375704 850232247 /nfs/dbraw/zinc/23/22/47/850232247.db2.gz MRRWKDQWSLLFGK-LBPRGKRZSA-N -1 3 283.349 0.968 50 0 CCAAHM Cn1c(=O)[nH]c([O-])c([C@@H]2NCCc3ccccc32)c1=O ZINC000097953240 230388210 /nfs/dbraw/zinc/38/82/10/230388210.db2.gz KKSMMWOXGHVELI-LLVKDONJSA-N -1 3 273.292 0.014 50 0 biogenic CCAAHM Cn1c([O-])c([C@@H]2NCCc3ccccc32)c(=O)[nH]c1=O ZINC000097953240 230388211 /nfs/dbraw/zinc/38/82/11/230388211.db2.gz KKSMMWOXGHVELI-LLVKDONJSA-N -1 3 273.292 0.014 50 0 biogenic CCAAHM COc1ccnc(N2CCC[C@@H](c3nnn[n-]3)C2)n1 ZINC000097049885 349624812 /nfs/dbraw/zinc/62/48/12/349624812.db2.gz AKOPWYCDCMGJOS-MRVPVSSYSA-N -1 3 261.289 0.382 50 0 CCAAHM COc1ccnc(N2CCC[C@@H](c3nn[n-]n3)C2)n1 ZINC000097049885 349624816 /nfs/dbraw/zinc/62/48/16/349624816.db2.gz AKOPWYCDCMGJOS-MRVPVSSYSA-N -1 3 261.289 0.382 50 0 CCAAHM O=C([O-])c1n[nH]cc1CN1CC(N2CCCCC2)C1 ZINC000097675348 349645276 /nfs/dbraw/zinc/64/52/76/349645276.db2.gz ZDDGZCUZCBJNNF-UHFFFAOYSA-N -1 3 264.329 0.778 50 0 CCAAHM COc1nc(SC(C(C)=O)=C(C)[O-])nc(N(C)C)n1 ZINC000100135148 349655948 /nfs/dbraw/zinc/65/59/48/349655948.db2.gz ZJPJYIVNMOETEB-UHFFFAOYSA-N -1 3 284.341 0.585 50 0 CCAAHM COC(=O)c1ncc([O-])c(C(=O)OC)c1C(=O)OC ZINC000001406335 347955270 /nfs/dbraw/zinc/95/52/70/347955270.db2.gz GXCXATKZEHXACB-UHFFFAOYSA-N -1 3 269.209 0.147 50 0 CCAAHM Cc1ccc(S(=O)(=O)c2cn(C)c(=O)[n-]2)cc1 ZINC000001403988 347955345 /nfs/dbraw/zinc/95/53/45/347955345.db2.gz QJXXOHLXEROGRF-UHFFFAOYSA-N -1 3 252.295 0.855 50 0 CCAAHM N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@@H]1C(=O)[O-] ZINC000002566288 347968881 /nfs/dbraw/zinc/96/88/81/347968881.db2.gz WEQJQNWXCSUVMA-NWDGAFQWSA-N -1 3 262.309 0.632 50 0 endogenous,in-man CCAAHM CC(C)CCNC(=O)Cn1[n-]c(=O)c2ccccc2c1=O ZINC000002618089 347969944 /nfs/dbraw/zinc/96/99/44/347969944.db2.gz LWIABQALULSDOH-UHFFFAOYSA-N -1 3 289.335 0.852 50 0 CCAAHM O=C(CNC(=O)c1ccc(F)cc1)[N-]C1=NCCS1 ZINC000000187651 347941881 /nfs/dbraw/zinc/94/18/81/347941881.db2.gz BOYQCFHBZRVNSL-UHFFFAOYSA-N -1 3 281.312 0.775 50 0 CCAAHM Cc1nnc(=O)[n-]c1SCC(=O)NC1CCCC1 ZINC000031773553 348127835 /nfs/dbraw/zinc/12/78/35/348127835.db2.gz NWAGFKMBUNYITI-UHFFFAOYSA-N -1 3 268.342 0.624 50 0 CCAAHM CN(Cc1cccs1)C(=O)C[C@H]1NC(=O)[N-]C1=O ZINC000042814142 348296400 /nfs/dbraw/zinc/29/64/00/348296400.db2.gz JDPSUASWVWZMTM-MRVPVSSYSA-N -1 3 267.310 0.305 50 0 CCAAHM CCc1cc(CN(C)C(=O)c2cc(=O)[n-]c(=O)[nH]2)on1 ZINC000067878802 348789552 /nfs/dbraw/zinc/78/95/52/348789552.db2.gz HKGKUYAYIWVLPU-UHFFFAOYSA-N -1 3 278.268 0.298 50 0 CCAAHM O=C(NC[C@@H]1CN(c2ccccc2)CCO1)c1c[n-]nn1 ZINC000072165897 348916115 /nfs/dbraw/zinc/91/61/15/348916115.db2.gz ZXBMAXSQTDVESX-GFCCVEGCSA-N -1 3 287.323 0.440 50 0 CCAAHM O=C(NC[C@@H]1CN(c2ccccc2)CCO1)c1cnn[n-]1 ZINC000072165897 348916119 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