smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccccc1N1C(=O)C(=CNNCCO)C(=O)N(c2ccccc2C)C1=S ZINC000006208486 132309679 /nfs/dbraw/zinc/30/96/79/132309679.db2.gz QSQNIWMKDCGAOD-UHFFFAOYSA-N 0 0 410.499 1.939 50 10 HDCARN CS(=O)(=O)N(CC(=O)NCc1ccc(N2CCOCC2)cc1)c1ccccc1F ZINC000010113351 132345221 /nfs/dbraw/zinc/34/52/21/132345221.db2.gz WAJVVTQVHYLIGX-UHFFFAOYSA-N 0 0 421.494 1.745 50 10 HDCARN CCOC(=O)[C@@H]1[C@H](c2ccc(N3CCOCC3)cc2)NC(=O)N[C@]1(O)C(F)(F)F ZINC000035023418 132800194 /nfs/dbraw/zinc/80/01/94/132800194.db2.gz WXXDDGMKZINWGD-GRDNDAEWSA-N 0 0 417.384 1.307 50 10 HDCARN COc1ccc(N2CCN(C(=O)CN(C)Cc3nc4ccccc4c(=O)[nH]3)CC2)cc1 ZINC000035310475 536680789 /nfs/dbraw/zinc/68/07/89/536680789.db2.gz MKJALFONUFPNAG-UHFFFAOYSA-N 0 0 421.501 1.712 50 10 HDCARN COc1ccc(N2CCN(C(=O)[C@H]3CCCN(c4ncnc5nc[nH]c54)C3)CC2)cc1 ZINC000009059693 536688260 /nfs/dbraw/zinc/68/82/60/536688260.db2.gz VIMJQLLVNAQKBB-INIZCTEOSA-N 0 0 421.505 1.927 50 10 HDCARN COc1ccc(N2CCN(c3nc4nonc4nc3N3CCOCC3)[C@@H](C)C2)cc1 ZINC000011668104 536701942 /nfs/dbraw/zinc/70/19/42/536701942.db2.gz ALOSHELBDYVAFB-AWEZNQCLSA-N 0 0 411.466 1.573 50 10 HDCARN NC(=O)CN1c2ccccc2/C(=C2/SC(=S)N(C[C@@H]3CCCO3)C2=O)C1=O ZINC000006229488 557695055 /nfs/dbraw/zinc/69/50/55/557695055.db2.gz GNXFLNHOQHESBU-PQJBRBTKSA-N 0 0 403.485 1.269 50 10 HDCARN COc1cccc([C@@H]2[NH2+][C@](C)(C(=O)[O-])[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]23)c1O ZINC000019848555 558294820 /nfs/dbraw/zinc/29/48/20/558294820.db2.gz JBPCTPOQZMYGDS-GEYWLOKFSA-N 0 0 410.426 1.690 50 10 HDCARN O=C(CCN1C(=O)/C(=C/c2cccs2)SC1=S)N[C@@H]1C=CS(=O)(=O)C1 ZINC000013575708 558543428 /nfs/dbraw/zinc/54/34/28/558543428.db2.gz JENNURSIWWNZJG-BKLZJWBFSA-N 0 0 414.555 1.766 50 10 HDCARN COc1ccc2cc(/C=C3/SC(=S)N(N4CCOCC4)C3=O)c(=O)[nH]c2c1 ZINC000013693021 558574458 /nfs/dbraw/zinc/57/44/58/558574458.db2.gz PWRHQGJNQXOJKT-OQLLNIDSSA-N 0 0 403.485 1.985 50 10 HDCARN Cc1ccc(C)n1-c1ccc(C(=O)N2CCN(C(=O)CN3CCOCC3)CC2)cc1 ZINC000025593700 558645116 /nfs/dbraw/zinc/64/51/16/558645116.db2.gz VGYJWDMNIZLGHT-UHFFFAOYSA-N 0 0 410.518 1.711 50 10 HDCARN COc1ccc(/C=C2/SC(=S)N(CC(=O)N3CCN(C)CC3)C2=O)cc1OC ZINC000027530640 558674285 /nfs/dbraw/zinc/67/42/85/558674285.db2.gz APGRFCWLAZPGAY-LFIBNONCSA-N 0 0 421.544 1.679 50 10 HDCARN COc1ccccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@H](c1ccc(O)cc1O)[NH2+][C@@]2(C)C(=O)[O-] ZINC000004594034 558831844 /nfs/dbraw/zinc/83/18/44/558831844.db2.gz OJCKOGNRPLFIFF-NWZZKEMCSA-N 0 0 412.398 1.400 50 10 HDCARN C[C@@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)N(C)C)C1)c1ccc(N2CCOCC2)cc1 ZINC000072437770 558981233 /nfs/dbraw/zinc/98/12/33/558981233.db2.gz YAEGZPPMQDOLRF-SJLPKXTDSA-N 0 0 424.567 1.219 50 10 HDCARN CN(C(=O)CN1C(=O)/C(=C\c2ccco2)SC1=S)[C@H]1CCS(=O)(=O)C1 ZINC000005346205 560570249 /nfs/dbraw/zinc/57/02/49/560570249.db2.gz VLWMOKXMRJDOBV-QVIVLVACSA-N 0 0 400.503 1.126 50 10 HDCARN C[C@@H](C(=O)N(C)[C@H]1CCS(=O)(=O)C1)N1C(=O)/C(=C/c2ccco2)SC1=S ZINC000005348024 560570911 /nfs/dbraw/zinc/57/09/11/560570911.db2.gz XXIRZYOLGUKTOW-RITGAEKQSA-N 0 0 414.530 1.515 50 10 HDCARN CC[C@@H](C)N1C(=O)C(=CNc2c(C)n(C)n(-c3ccccc3)c2=O)C(=O)NC1=S ZINC000101036316 560766848 /nfs/dbraw/zinc/76/68/48/560766848.db2.gz BIPCSNFJNAODGX-PKVLTRFUSA-N 0 0 413.503 1.822 50 10 HDCARN COc1ccc(N2CCN(S(=O)(=O)c3cc4c(=O)[nH]nc(C)n4c3)CC2)cc1 ZINC000096397825 568746322 /nfs/dbraw/zinc/74/63/22/568746322.db2.gz MJPGTZDESXTXEI-UHFFFAOYSA-N 0 0 403.464 1.263 50 10 HDCARN CC(=O)N[C@H]1[C@H](N=[N+]=[N-])[C@@H](CN=[N+]=[N-])O[C@@H](OCc2ccccc2)[C@H]1NC(C)=O ZINC000257347502 568817586 /nfs/dbraw/zinc/81/75/86/568817586.db2.gz JKBCJXZGNRPMFO-UHDSXZAQSA-N 0 0 402.415 1.927 50 10 HDCARN COc1ccc(N2CCN(CCNC(=O)C(=O)N[C@@H](C)c3ccccc3)CC2)cc1 ZINC000056997805 568822868 /nfs/dbraw/zinc/82/28/68/568822868.db2.gz YYPHSTWNYOCKPD-SFHVURJKSA-N 0 0 410.518 1.811 50 10 HDCARN Cc1cc(C(=O)OCC(=O)N(C)[C@@H]2CCS(=O)(=O)C2)c(C)n1-c1ccccc1 ZINC000004057865 568936852 /nfs/dbraw/zinc/93/68/52/568936852.db2.gz JPOHBVXGWQORGJ-QGZVFWFLSA-N 0 0 404.488 1.896 50 10 HDCARN COC(CN(C)C(=O)c1ccc2c(c1NCCO)C(=O)c1ccccc1C2=O)OC ZINC000004194016 568950962 /nfs/dbraw/zinc/95/09/62/568950962.db2.gz VPODQAJYKWGNID-UHFFFAOYSA-N 0 0 412.442 1.557 50 10 HDCARN CC1CCN(S(=O)(=O)c2cn(CC(=O)NCc3ccc(N(C)C)cc3)cn2)CC1 ZINC000015767217 568993510 /nfs/dbraw/zinc/99/35/10/568993510.db2.gz ACNCDPWLVSOCEZ-UHFFFAOYSA-N 0 0 419.551 1.686 50 10 HDCARN CCS(=O)(=O)N1CCC[C@@H](C(=O)N[C@H](C)c2ccc(N3CCOCC3)cc2)C1 ZINC000225250164 569039831 /nfs/dbraw/zinc/03/98/31/569039831.db2.gz HYSVNWHRYPJHBM-SJLPKXTDSA-N 0 0 409.552 1.762 50 10 HDCARN COc1ccc(/C=C2/SC(=S)N(CC(=O)N[C@@H]3CSC[C@H]3O)C2=O)cc1 ZINC000036569478 569201381 /nfs/dbraw/zinc/20/13/81/569201381.db2.gz JVMVQDJWPNFVLD-MJSVBIRZSA-N 0 0 410.542 1.489 50 10 HDCARN O=C(CN1C(=O)S/C(=C/c2ccc(N3CCOCC3)cc2)C1=O)N1CCOCC1 ZINC000001012888 132235019 /nfs/dbraw/zinc/23/50/19/132235019.db2.gz XUMIDBHWHHBDQQ-GHRIWEEISA-N 0 0 417.487 1.418 50 10 HDCARN COc1ccc(N2CCN(C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)CC2)cc1 ZINC000004896238 132291924 /nfs/dbraw/zinc/29/19/24/132291924.db2.gz GOPFWQGIYIZWGX-UHFFFAOYSA-N 0 0 403.504 1.908 50 10 HDCARN COC(=O)c1c(C)c(C(=O)OC(C)C)sc1NC=C1C(=O)NC(=S)NC1=O ZINC000040476920 521751200 /nfs/dbraw/zinc/75/12/00/521751200.db2.gz UNRDVDSFKJDBMG-UHFFFAOYSA-N 0 0 411.461 1.235 50 10 HDCARN COc1ccc(N2CCN(C(=O)CN(C3CCCCC3)S(C)(=O)=O)CC2)cc1 ZINC000000687757 536681042 /nfs/dbraw/zinc/68/10/42/536681042.db2.gz JGDUOPHPWDELFF-UHFFFAOYSA-N 0 0 409.552 1.938 50 10 HDCARN COc1ccc(N2CCN(S(=O)(=O)c3ccc4c(c3)oc(=O)n4C)CC2)cc1 ZINC000002217421 536699781 /nfs/dbraw/zinc/69/97/81/536699781.db2.gz JHYGOSOECQCATM-UHFFFAOYSA-N 0 0 403.460 1.651 50 10 HDCARN NC(=O)CN1c2ccccc2/C(=C2/SC(=S)N(C[C@H]3CCCO3)C2=O)C1=O ZINC000006229489 557695081 /nfs/dbraw/zinc/69/50/81/557695081.db2.gz GNXFLNHOQHESBU-ZEIZSXSISA-N 0 0 403.485 1.269 50 10 HDCARN CN1CCc2cc([C@H](CNC(=O)C(=O)NCc3ccccc3)N3CCOCC3)ccc21 ZINC000022733862 557807644 /nfs/dbraw/zinc/80/76/44/557807644.db2.gz GBGFNLBPYFEFLR-QFIPXVFZSA-N 0 0 422.529 1.485 50 10 HDCARN CC1(C)Oc2ccc(/C=C/C(=O)N3CCOCC3)c(O)c2[C@H](N2CCOCC2)[C@@H]1O ZINC000019806093 558286172 /nfs/dbraw/zinc/28/61/72/558286172.db2.gz AMAWPOMGKCECTH-ZVEYMXKSSA-N 0 0 418.490 1.169 50 10 HDCARN CN(C)c1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)NCCN2CCOCC2)cc1 ZINC000012414049 558401912 /nfs/dbraw/zinc/40/19/12/558401912.db2.gz ZBOLCMQSIAUMKV-PYCFMQQDSA-N 0 0 422.529 1.972 50 10 HDCARN COCCNc1nc2ccccn2c(=O)c1/C=C1\SC(=S)N(CCOC)C1=O ZINC000013427371 558532878 /nfs/dbraw/zinc/53/28/78/558532878.db2.gz XMCRDEHZWOQYEG-QBFSEMIESA-N 0 0 420.516 1.600 50 10 HDCARN C[C@@H](C(=O)N[C@@H]1CCS(=O)(=O)C1)N1C(=O)/C(=C/c2cccs2)SC1=S ZINC000013574018 558542994 /nfs/dbraw/zinc/54/29/94/558542994.db2.gz WKVXPEGTFLUIMD-BYTJASKLSA-N 0 0 416.571 1.641 50 10 HDCARN COC(=O)c1[nH]c2cc(OC)ccc2c1NC=C1C(=O)N(C)C(=S)N(C)C1=O ZINC000013625688 558551032 /nfs/dbraw/zinc/55/10/32/558551032.db2.gz RDPDKMIKQJWTFT-UHFFFAOYSA-N 0 0 402.432 1.474 50 10 HDCARN COc1ccc(OC)c(N2C(=O)[N-]C(=O)C(=CNCC[NH+]3CCCCC3)C2=O)c1 ZINC000019361855 558876572 /nfs/dbraw/zinc/87/65/72/558876572.db2.gz NMTUXLAYQCSJBC-SQFISAMPSA-N 0 0 402.451 1.246 50 10 HDCARN COc1ccc(N2CCN(C(=O)Cn3c4ccccc4n(C)c(=O)c3=O)CC2)cc1 ZINC000033068432 558961952 /nfs/dbraw/zinc/96/19/52/558961952.db2.gz ZSWOXFJORKXBNO-UHFFFAOYSA-N 0 0 408.458 1.058 50 10 HDCARN CCS(=O)(=O)N1CCC[C@H](C(=O)N[C@@H](C)c2ccc(N3CCOCC3)cc2)C1 ZINC000065561684 558979418 /nfs/dbraw/zinc/97/94/18/558979418.db2.gz HYSVNWHRYPJHBM-WMZOPIPTSA-N 0 0 409.552 1.762 50 10 HDCARN CCNC(=O)C(=O)NC[C@H](c1ccc(N(C)C)cc1)N1CCN(c2ccccc2)CC1 ZINC000022999031 558984709 /nfs/dbraw/zinc/98/47/09/558984709.db2.gz PTTGXSSYZILLRK-JOCHJYFZSA-N 0 0 423.561 1.868 50 10 HDCARN COc1ccc(-n2nnnc2CN2CCN(C(=O)[C@@H](C)Oc3ccccc3)CC2)cc1 ZINC000023134874 559018281 /nfs/dbraw/zinc/01/82/81/559018281.db2.gz FVQPHALONGUUKY-QGZVFWFLSA-N 0 0 422.489 1.783 50 10 HDCARN CCOC(=O)c1c(C)n(C)c2ccc(OC)c(NC=C3C(=O)NC(=S)NC3=O)c21 ZINC000098170489 559116979 /nfs/dbraw/zinc/11/69/79/559116979.db2.gz VNDUCFHXADKBIQ-UHFFFAOYSA-N 0 0 416.459 1.499 50 10 HDCARN COc1ccc(C=C2SC(=S)N(CC(=O)NCCc3c[nH]cn3)C2=O)cc1 ZINC000005208384 560538702 /nfs/dbraw/zinc/53/87/02/560538702.db2.gz JMFRHDBKCZNRGO-NVNXTCNLSA-N 0 0 402.501 1.978 50 10 HDCARN O=C(CCN1C(=O)c2ccccc2S1(=O)=O)Nc1cc(=O)n(-c2ccccc2)[nH]1 ZINC000005272729 560561267 /nfs/dbraw/zinc/56/12/67/560561267.db2.gz BOZABRXUUTUBFL-UHFFFAOYSA-N 0 0 412.427 1.088 50 10 HDCARN CN(C(=O)CCN1C(=O)/C(=C\c2ccco2)SC1=S)[C@@H]1CCS(=O)(=O)C1 ZINC000005346143 560570253 /nfs/dbraw/zinc/57/02/53/560570253.db2.gz HWSQOPAFOSZINF-VSXLWIIGSA-N 0 0 414.530 1.516 50 10 HDCARN COc1ccc(N2CCN(C(=O)CN3C(=O)C[C@@H](c4ccccc4)C3=O)CC2)cc1 ZINC000095348674 568600235 /nfs/dbraw/zinc/60/02/35/568600235.db2.gz AQMZYFFYJBXJBQ-FQEVSTJZSA-N 0 0 407.470 1.887 50 10 HDCARN Cc1nn2c(nc(CSc3nc(-c4ccco4)nc4cc(=O)[nH]n43)cc2=O)s1 ZINC000020987013 568655194 /nfs/dbraw/zinc/65/51/94/568655194.db2.gz JBVDBRCNWNPETC-UHFFFAOYSA-N 0 0 413.444 1.743 50 10 HDCARN CC(=O)N(C(C)=O)N1C(=O)/C(=C2/c3cc([N+](=O)[O-])ccc3N(C)C2=O)SC1=S ZINC000096562597 568760424 /nfs/dbraw/zinc/76/04/24/568760424.db2.gz KWXDDOUYXINZLV-OUKQBFOZSA-N 0 0 420.428 1.453 50 10 HDCARN O=C(Cn1cc(NC(=O)c2ccco2)cn1)NCc1ccc(N2CCOCC2)cc1 ZINC000299783314 568875244 /nfs/dbraw/zinc/87/52/44/568875244.db2.gz YZATZYKSLHALBT-UHFFFAOYSA-N 0 0 409.446 1.881 50 10 HDCARN COc1ccc([C@@H]2[NH2+][C@](C)(C(=O)[O-])[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]23)c(O)c1 ZINC000245254609 569055453 /nfs/dbraw/zinc/05/54/53/569055453.db2.gz BAAZBPOREHGYMT-QLDGJZPUSA-N 0 0 410.426 1.690 50 10 HDCARN COc1ccc(N2CCN(C(=O)COc3ccc(NS(C)(=O)=O)cn3)CC2)cc1 ZINC000065245776 569205423 /nfs/dbraw/zinc/20/54/23/569205423.db2.gz KCESVWIFJDZFEF-UHFFFAOYSA-N 0 0 420.491 1.189 50 10 HDCARN COc1ccc(-n2nnnc2CNC(=O)[C@@H]2CC(=O)N(c3ccc(C)cc3)C2)cc1 ZINC000017042001 569272377 /nfs/dbraw/zinc/27/23/77/569272377.db2.gz KOHRUQCNFJXBQU-OAHLLOKOSA-N 0 0 406.446 1.649 50 10 HDCARN COc1cccc(/C=C2/SC(=S)N(CC(=O)N[C@@H]3C=CS(=O)(=O)C3)C2=O)c1 ZINC000008996056 571208909 /nfs/dbraw/zinc/20/89/09/571208909.db2.gz XALJGRMCLDZFSQ-ZBQKXELDSA-N 0 0 424.525 1.323 50 10 HDCARN COc1cc(N2CN=c3s/c(=C\c4ccco4)c(=O)n3C2)cc(OC)c1OC ZINC000002329403 132252637 /nfs/dbraw/zinc/25/26/37/132252637.db2.gz MKPJHRVEPWYWAD-SXGWCWSVSA-N 0 0 401.444 1.412 50 10 HDCARN COc1ccc(N2CCN(C(=O)CNc3nc(Cl)nc4nc[nH]c43)CC2)cc1 ZINC000008991231 132334510 /nfs/dbraw/zinc/33/45/10/132334510.db2.gz JNELVBQNMMYMOK-UHFFFAOYSA-N 0 0 401.858 1.776 50 10 HDCARN CN(Cc1ccc(N2CCOCC2)cc1)C(=O)CCn1c2ccccc2c(=O)[nH]c1=O ZINC000010907859 132346854 /nfs/dbraw/zinc/34/68/54/132346854.db2.gz VJOFFVQKLRMZQM-UHFFFAOYSA-N 0 0 422.485 1.575 50 10 HDCARN COc1ccc(N2CCN(C(=O)CN3C(=O)N(C)C4(CCCCC4)C3=O)CC2)cc1 ZINC000005619193 536680725 /nfs/dbraw/zinc/68/07/25/536680725.db2.gz JABKZYAOJHNCFU-UHFFFAOYSA-N 0 0 414.506 1.941 50 10 HDCARN COc1ccc(N2CN=c3s/c(=C4/c5cc(OC)ccc5NC4=O)c(=O)n3C2)cc1 ZINC000002223044 536706758 /nfs/dbraw/zinc/70/67/58/536706758.db2.gz PQYLQIPNJCZXIP-ZCXUNETKSA-N 0 0 422.466 1.133 50 10 HDCARN CN1C(=O)C(=Cc2ccc(O)c(I)c2)C(=O)N(C)C1=S ZINC000001186722 557234385 /nfs/dbraw/zinc/23/43/85/557234385.db2.gz MJIYKMVQPSQZCW-UHFFFAOYSA-N 0 0 402.213 1.596 50 10 HDCARN Cc1ccc(NS(=O)(=O)c2ccc(NC=C3C(=O)NC(=S)NC3=O)cc2)cc1 ZINC000003067175 557794508 /nfs/dbraw/zinc/79/45/08/557794508.db2.gz WJCVFFNBYCIHIJ-UHFFFAOYSA-N 0 0 416.484 1.623 50 10 HDCARN Cc1cc(NC(=O)C(=O)NC[C@@H](c2ccc3c(c2)CCN3C)N2CCOCC2)no1 ZINC000022733904 557807549 /nfs/dbraw/zinc/80/75/49/557807549.db2.gz DZMGGVRJMPEYTR-SFHVURJKSA-N 0 0 413.478 1.104 50 10 HDCARN CN1C(=O)/C(=C/c2c(=O)n3ccccc3nc2N2CCN(C)CC2)SC1=S ZINC000013427379 558532866 /nfs/dbraw/zinc/53/28/66/558532866.db2.gz CDYXBIHFBKEFID-QBFSEMIESA-N 0 0 401.517 1.277 50 10 HDCARN CN(C(=O)CCN1C(=O)/C(=C/c2ccccc2)SC1=S)[C@H]1CCS(=O)(=O)C1 ZINC000013575839 558543436 /nfs/dbraw/zinc/54/34/36/558543436.db2.gz ZLTCIXZGXNVGQT-XFNCEPBJSA-N 0 0 424.569 1.923 50 10 HDCARN COc1ccc(N2CCN(C(=O)CNC(=O)[C@@H]3COc4ccccc4O3)CC2)cc1 ZINC000013691834 558573506 /nfs/dbraw/zinc/57/35/06/558573506.db2.gz NPZXQEQTWHNSPB-FQEVSTJZSA-N 0 0 411.458 1.300 50 10 HDCARN COc1ccc(N2CCN(C3=N[C@@H](CC(=O)Nc4ccccc4)C(=O)N3)CC2)cc1 ZINC000013723004 558582891 /nfs/dbraw/zinc/58/28/91/558582891.db2.gz YWNVUAFXPOFFHQ-IBGZPJMESA-N 0 0 407.474 1.700 50 10 HDCARN O=S(=O)(c1c(F)cccc1F)N1CCN(Cc2cc3c(cc2O)OCO3)CC1 ZINC000027493653 558673472 /nfs/dbraw/zinc/67/34/72/558673472.db2.gz XPAQSOZHTYGURN-UHFFFAOYSA-N 0 0 412.414 1.906 50 10 HDCARN COc1cccc([C@@H]2[NH2+][C@](Cc3ccccc3)(C(=O)[O-])[C@H]3C(=O)N(C)C(=O)[C@H]23)c1O ZINC000015319300 558732428 /nfs/dbraw/zinc/73/24/28/558732428.db2.gz WSXGKZNFMSEMLJ-GEYWLOKFSA-N 0 0 410.426 1.342 50 10 HDCARN CCNC(=O)C(=O)NC[C@@H](c1ccc(N(C)C)cc1)N1CCN(c2ccccc2)CC1 ZINC000022999033 558984669 /nfs/dbraw/zinc/98/46/69/558984669.db2.gz 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132351634 /nfs/dbraw/zinc/35/16/34/132351634.db2.gz PHTXJYGAOFHOOM-IBGZPJMESA-N 0 0 408.458 1.485 50 10 HDCARN CCN(CC)c1ccc(CN(CCOC)C(=O)COC)c(OS(C)(=O)=O)c1 ZINC000044854765 520892185 /nfs/dbraw/zinc/89/21/85/520892185.db2.gz YKMLZINOOCBHNK-UHFFFAOYSA-N 0 0 402.513 1.493 50 10 HDCARN CN1CCN(S(=O)(=O)c2ccc(NC(=O)CSc3nccs3)cc2)CC1 ZINC000032932242 523915548 /nfs/dbraw/zinc/91/55/48/523915548.db2.gz PIBQHCFCKOCKDS-UHFFFAOYSA-N 0 0 412.562 1.810 50 10 HDCARN COc1ccc(N2CCN(C(=O)CN(c3ccccc3)S(C)(=O)=O)CC2)cc1 ZINC000000916674 524411399 /nfs/dbraw/zinc/41/13/99/524411399.db2.gz KBTZITVGBXALPZ-UHFFFAOYSA-N 0 0 403.504 1.810 50 10 HDCARN COc1ccc(N2CCN(C(=O)C(=O)Nc3[nH]nc4nc(C)cc(C)c43)CC2)cc1 ZINC000009421196 536675006 /nfs/dbraw/zinc/67/50/06/536675006.db2.gz AAEWXQCBLBRHFS-UHFFFAOYSA-N 0 0 408.462 1.871 50 10 HDCARN COc1ccc(N2CCN(C(=O)C3CCN(c4ncnc5nc[nH]c54)CC3)CC2)cc1 ZINC000009059975 536677637 /nfs/dbraw/zinc/67/76/37/536677637.db2.gz ROUSJWMHKAGLFE-UHFFFAOYSA-N 0 0 421.505 1.927 50 10 HDCARN COc1ccc(N2CCN(C(=S)Nc3ccc(S(N)(=O)=O)cc3)CC2)cc1 ZINC000013496793 536692033 /nfs/dbraw/zinc/69/20/33/536692033.db2.gz IGJANQFWOKKREA-UHFFFAOYSA-N 0 0 406.533 1.862 50 10 HDCARN CCOC(=O)COc1c(Cl)cc(C=C2C(=O)NC(=S)N(C)C2=O)cc1OC ZINC000004590479 557570309 /nfs/dbraw/zinc/57/03/09/557570309.db2.gz PTMZIYMQPFYOSN-BJMVGYQFSA-N 0 0 412.851 1.547 50 10 HDCARN COC(=O)c1cc2ccccc2c(CN2CCN(C(=O)N3CCOCC3)CC2)c1O ZINC000014199313 558635396 /nfs/dbraw/zinc/63/53/96/558635396.db2.gz AUBJWLNIVMNBIJ-UHFFFAOYSA-N 0 0 413.474 1.902 50 10 HDCARN CS(=O)(=O)N1CCN(C(=O)CN2CCCc3cc(OC(F)(F)F)ccc32)CC1 ZINC000029923866 558724100 /nfs/dbraw/zinc/72/41/00/558724100.db2.gz OXEIHQKBGDCSHN-UHFFFAOYSA-N 0 0 421.441 1.442 50 10 HDCARN COc1ccc(-n2nnnc2CN2CCN(C(=O)c3c(F)cccc3F)CC2)cc1 ZINC000023134845 559018256 /nfs/dbraw/zinc/01/82/56/559018256.db2.gz HITGGCDQRUQUIA-UHFFFAOYSA-N 0 0 414.416 1.907 50 10 HDCARN Cc1cc(C(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)c(C)n1-c1cccc(F)c1 ZINC000004829901 559157037 /nfs/dbraw/zinc/15/70/37/559157037.db2.gz SNIGEWGATSDXKH-UHFFFAOYSA-N 0 0 409.421 1.863 50 10 HDCARN COc1cccc([C@@H]2[NH2+][C@](CCSC)(C(=O)[O-])[C@H]3C(=O)N(C(C)C)C(=O)[C@@H]23)c1O ZINC000245236973 560037207 /nfs/dbraw/zinc/03/72/07/560037207.db2.gz XIJJZKASKOJNGG-ZOZBEKFXSA-N 0 0 422.503 1.631 50 10 biogenic,in-vitro HDCARN O=C(CN1C(=O)/C(=C/c2cccs2)SC1=S)N[C@@H]1C=CS(=O)(=O)C1 ZINC000005346267 560570361 /nfs/dbraw/zinc/57/03/61/560570361.db2.gz XGWZHQUZUVGVAS-NJQKBMNKSA-N 0 0 400.528 1.376 50 10 HDCARN Cn1c2nc3c(c(-c4ccc(F)cc4F)c2c(=O)n(N)c1=O)C(=O)c1ccccc1-3 ZINC000005517384 560604610 /nfs/dbraw/zinc/60/46/10/560604610.db2.gz ISDMJMUHVUXBSV-UHFFFAOYSA-N 0 0 406.348 1.966 50 10 HDCARN COc1ccc(N2CCN(C(=O)c3ncn(C[C@H](O)c4ccccc4)n3)CC2)cc1 ZINC000583649712 560778644 /nfs/dbraw/zinc/77/86/44/560778644.db2.gz WCTPHPIIWIFZQR-FQEVSTJZSA-N 0 0 407.474 1.983 50 10 HDCARN COC(=O)c1ccc(Cl)cc1N=Cc1c(C)[n-]n([C@H]2CCS(=O)(=O)C2)c1=O ZINC000101480662 560795810 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HDCARN CCCc1cc(=O)n2nc(N(C)CC(=O)NCc3ccc(N(C)C)cc3)sc2n1 ZINC000021165650 568674546 /nfs/dbraw/zinc/67/45/46/568674546.db2.gz QVECAMVVXKPMFB-UHFFFAOYSA-N 0 0 414.535 1.922 50 10 HDCARN O=C(CN1C(=O)/C(=C/c2ccc(F)cc2)SC1=S)N[C@@H]1CCS(=O)(=O)C1 ZINC000006660319 569084376 /nfs/dbraw/zinc/08/43/76/569084376.db2.gz QYDTYQOLWMHWHN-BFTHVDOESA-N 0 0 414.505 1.330 50 10 HDCARN COC(=O)Cc1c(C)c2ccc([O-])c(C[NH2+]CCCN3CCCC3=O)c2oc1=O ZINC000008770003 571116807 /nfs/dbraw/zinc/11/68/07/571116807.db2.gz SHBYDFXSNSOODB-UHFFFAOYSA-N 0 0 402.447 1.625 50 10 biogenic HDCARN CN1CCc2cc(CNC(=O)C[C@H]3C(=O)NCCN3C3Cc4ccccc4C3)ccc21 ZINC000012447901 1073974287 /nfs/dbraw/zinc/97/42/87/1073974287.db2.gz YXOZKBCZRQGBOL-QHCPKHFHSA-N 0 0 418.541 1.653 50 10 HDCARN COc1ccc(N2CCN(C(=O)CNS(=O)(=O)c3ccc(C)cc3)CC2)cc1 ZINC000000800761 132232959 /nfs/dbraw/zinc/23/29/59/132232959.db2.gz NZFPRSBHTZXOAB-UHFFFAOYSA-N 0 0 403.504 1.631 50 10 HDCARN COc1ccc(N2CCN(C(=O)CNC(=O)COc3cccc(OC)c3)CC2)cc1 ZINC000009517185 132340545 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COc1ccc(N2CCN(C(=O)c3ncn(C[C@@H](O)c4ccccc4)n3)CC2)cc1 ZINC000583649713 560778655 /nfs/dbraw/zinc/77/86/55/560778655.db2.gz WCTPHPIIWIFZQR-HXUWFJFHSA-N 0 0 407.474 1.983 50 10 HDCARN CCOC(=O)N1CCC(Nc2c(=O)c(=O)c2NCc2ccc(N(C)C)cc2)CC1 ZINC000101535793 560797041 /nfs/dbraw/zinc/79/70/41/560797041.db2.gz WKXIRJXZABAKEQ-UHFFFAOYSA-N 0 0 400.479 1.994 50 10 HDCARN CN1C(=O)C(=Cc2cn(CC(=O)NC[C@@H]3CCCO3)c3ccccc23)C(=O)N(C)C1=O ZINC000000892905 568741446 /nfs/dbraw/zinc/74/14/46/568741446.db2.gz PGWFAQSCFUNKHH-HNNXBMFYSA-N 0 0 424.457 1.370 50 10 HDCARN COc1cccc([C@@H]2[NH2+][C@H](C(=O)[O-])[C@@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@@H]23)c1O ZINC000226985411 569039942 /nfs/dbraw/zinc/03/99/42/569039942.db2.gz SVCJZVBCCUKRQI-WCVJEAGWSA-N 0 0 400.362 1.443 50 10 HDCARN C[C@H](C(=O)N(C)[C@H]1CCS(=O)(=O)C1)N1C(=O)/C(=C/c2ccccc2)SC1=S ZINC000036593265 569204305 /nfs/dbraw/zinc/20/43/05/569204305.db2.gz SQVPWBOHUCNSKK-ZVTCHVPKSA-N 0 0 424.569 1.922 50 10 HDCARN 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C[C@@H](C(=O)N[C@H]1CCS(=O)(=O)C1)N1C(=O)/C(=C/c2cccs2)SC1=S ZINC000013574023 558543083 /nfs/dbraw/zinc/54/30/83/558543083.db2.gz WKVXPEGTFLUIMD-LUYHOPOFSA-N 0 0 416.571 1.641 50 10 HDCARN COc1cccc([C@@H]2[NH2+][C@](CC(C)C)(C(=O)[O-])[C@@H]3C(=O)N(C(C)C)C(=O)[C@H]23)c1O ZINC000004581124 558767153 /nfs/dbraw/zinc/76/71/53/558767153.db2.gz RJZPGXCJJLRMQE-OSAWLIQMSA-N 0 0 404.463 1.924 50 10 HDCARN O=C(NCc1ccc(N2CCOCC2)cc1)c1nnn2c1c(=O)[nH]c1ccccc12 ZINC000097939548 558825676 /nfs/dbraw/zinc/82/56/76/558825676.db2.gz YYTSKYRZZRQWFO-UHFFFAOYSA-N 0 0 404.430 1.750 50 10 HDCARN COc1ccc(C(=O)N2CCN(Cc3nnnn3-c3ccc(OC)cc3)CC2)cc1 ZINC000023134836 559018160 /nfs/dbraw/zinc/01/81/60/559018160.db2.gz CNFDCNLDQPCUMI-UHFFFAOYSA-N 0 0 408.462 1.638 50 10 HDCARN CN(C(=O)CCN1C(=O)/C(=C\c2ccccc2)SC1=S)[C@@H]1CCS(=O)(=O)C1 ZINC000033544718 559209451 /nfs/dbraw/zinc/20/94/51/559209451.db2.gz ZLTCIXZGXNVGQT-XDPMZMSMSA-N 0 0 424.569 1.923 50 10 HDCARN 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