smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOC(=O)COc1c(Br)cc(C=C2C(=O)NC(=S)N(C)C2=O)cc1OCC ZINC000001097014 194023404 /nfs/dbraw/zinc/02/34/04/194023404.db2.gz WDXJOVDXVXCCBY-WDZFZDKYSA-N 0 0 471.329 2.046 50 10 JECARN COCCN1C(=O)/C(=C\c2c(NC[C@@H]3CCCO3)nc3c(C)cccn3c2=O)SC1=S ZINC000001821975 194146339 /nfs/dbraw/zinc/14/63/39/194146339.db2.gz HJWNBTFZVHNVSF-LUYJPIOASA-N 0 0 460.581 2.441 50 10 JECARN O=C1NC(=S)NC(=O)C1=CNc1ccc(S(=O)(=O)Nc2ccccc2Br)cc1 ZINC000003067184 194223769 /nfs/dbraw/zinc/22/37/69/194223769.db2.gz WYHPFDPQGCTNBG-UHFFFAOYSA-N 0 0 481.353 2.077 50 10 JECARN O=C(COC(=O)c1cccc2c1C(=O)c1ccccc1C2=O)N1CCN(C(=O)c2ccco2)CC1 ZINC000009138676 194563823 /nfs/dbraw/zinc/56/38/23/194563823.db2.gz DJIRTYLIICNVBE-UHFFFAOYSA-N 0 0 472.453 2.196 50 10 JECARN COc1ccc(N2CCN(C(=O)COC(=O)C[C@H](NC(N)=O)c3ccc(Cl)cc3)CC2)cc1 ZINC000009955269 195036037 /nfs/dbraw/zinc/03/60/37/195036037.db2.gz ONDOTSMKCNOTRN-FQEVSTJZSA-N 0 0 474.945 2.340 50 10 JECARN COc1ccc(N2CCN(C(=O)Cn3nnc(-c4ccc(Br)cc4)n3)CC2)cc1 ZINC000012641171 195070777 /nfs/dbraw/zinc/07/07/77/195070777.db2.gz RXGGKQLWWJZNTA-UHFFFAOYSA-N 0 0 457.332 2.460 50 10 JECARN CN1CCCc2cc([C@@H](CNC(=O)C(=O)Nc3ccc(F)cc3F)N3CCOCC3)ccc21 ZINC000021887045 195324904 /nfs/dbraw/zinc/32/49/04/195324904.db2.gz PQUXWMXNSJXUCJ-JOCHJYFZSA-N 0 0 458.509 2.475 50 10 JECARN COc1ccc(NC(=O)C(=O)NC[C@@H](c2ccc3c(c2)CCCN3C)N2CCOCC2)cc1OC ZINC000021887074 195324938 /nfs/dbraw/zinc/32/49/38/195324938.db2.gz GJYAFLGYAVIORT-QFIPXVFZSA-N 0 0 482.581 2.214 50 10 JECARN CC(C)(C)NC(=O)CN1CC[NH+](Cc2c([O-])c(C(=O)N3CCOCC3)cc3ccccc32)CC1 ZINC000021763178 518729486 /nfs/dbraw/zinc/72/94/86/518729486.db2.gz QQQPVJSWIBTBJQ-UHFFFAOYSA-N 0 0 468.598 2.050 50 10 JECARN CC(C)CN1C(=O)/C(=C\c2c(N3CCC(C(N)=O)CC3)nc3ccccn3c2=O)SC1=S ZINC000033364196 519719092 /nfs/dbraw/zinc/71/90/92/519719092.db2.gz KSHBNYHLGWUOMY-LFIBNONCSA-N 0 0 471.608 2.253 50 10 JECARN CC(=O)Nc1ccc(S(=O)(=O)NC[C@@H](c2ccc3c(c2)CCN3C)N2CCOCC2)c(C)c1 ZINC000022735761 519731345 /nfs/dbraw/zinc/73/13/45/519731345.db2.gz FOVFLCXTBIENCA-QHCPKHFHSA-N 0 0 472.611 2.298 50 10 JECARN CCNc1nc2nnc(SCC(=O)NC3=C(C(=O)OCC)[C@@H]4CCC[C@H]4S3)n2c(NCC)n1 ZINC000016689850 520360543 /nfs/dbraw/zinc/36/05/43/520360543.db2.gz PHICKQQHEHMNGK-VXGBXAGGSA-N 0 0 492.631 2.281 50 10 JECARN CCCN1C(=O)/C(=C\c2c(N3CCC(C(N)=O)CC3)nc3c(C)cccn3c2=O)SC1=S ZINC000033363114 521698578 /nfs/dbraw/zinc/69/85/78/521698578.db2.gz KNQDNUVOVRTULE-FOWTUZBSSA-N 0 0 471.608 2.316 50 10 JECARN CN(C)c1ccc(CN(C[C@@H]2CCCO2)C(=O)CN2C(=O)N[C@]3(CCOc4ccccc43)C2=O)cc1 ZINC000012516947 522172453 /nfs/dbraw/zinc/17/24/53/522172453.db2.gz BCBXJHGUXQACCS-IDISGSTGSA-N 0 0 492.576 2.490 50 10 JECARN COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N(C)C)cc3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1 ZINC000043756666 522873270 /nfs/dbraw/zinc/87/32/70/522873270.db2.gz XKEPLSLKPBYNAE-RQLGBQGVSA-N 0 0 493.585 2.491 50 10 JECARN COCCN1C(=O)/C(=C\c2c(NC[C@H]3CCCO3)nc3c(C)cccn3c2=O)SC1=S ZINC000033933376 523786933 /nfs/dbraw/zinc/78/69/33/523786933.db2.gz HJWNBTFZVHNVSF-DSQDWWTGSA-N 0 0 460.581 2.441 50 10 JECARN CC[C@H](C)N1C(=O)/C(=C\c2c(N3CCC(C(N)=O)CC3)nc3ccccn3c2=O)SC1=S ZINC000033571883 523946329 /nfs/dbraw/zinc/94/63/29/523946329.db2.gz FDAJGGAAYXJVGT-HKJJFUAXSA-N 0 0 471.608 2.396 50 10 JECARN CN1CCc2cc([C@H](CNC(=O)C(=O)NCc3ccc(Cl)cc3)N3CCOCC3)ccc21 ZINC000022733880 523997992 /nfs/dbraw/zinc/99/79/92/523997992.db2.gz XQTOBTSRWNVTGG-QFIPXVFZSA-N 0 0 456.974 2.138 50 10 JECARN COc1ccc(CN2CCNC(=O)[C@@H]2CC(=O)NCc2ccc3c(c2)CCN3C)c(C)c1C ZINC000012298777 524034967 /nfs/dbraw/zinc/03/49/67/524034967.db2.gz FSNFAGKRJAHHDA-QHCPKHFHSA-N 0 0 450.583 2.311 50 10 JECARN COc1ccc(N2CCN(C(=O)CSc3ncnc4nc(N5CCOCC5)sc43)CC2)cc1 ZINC000067219721 524412945 /nfs/dbraw/zinc/41/29/45/524412945.db2.gz UMWMTNHBBGKPDZ-UHFFFAOYSA-N 0 0 486.623 2.372 50 10 JECARN COc1ccc(N2CCN(CCNC(=O)c3nnc(-c4ccc5c(c4)OCO5)o3)CC2)cc1 ZINC000020488616 524424427 /nfs/dbraw/zinc/42/44/27/524424427.db2.gz MTUIGIQSASNGFB-UHFFFAOYSA-N 0 0 451.483 2.026 50 10 JECARN COc1ccc(N2CCN(S(=O)(=O)CCNC(=O)c3c(F)cccc3Cl)CC2)cc1 ZINC000008611385 524429670 /nfs/dbraw/zinc/42/96/70/524429670.db2.gz CILRZRJSXPECLV-UHFFFAOYSA-N 0 0 455.939 2.370 50 10 JECARN Cc1cccn2c(=O)c(/C=C3/SC(=S)N(C[C@@H]4CCCO4)C3=O)c(N3CCOCC3)nc12 ZINC000016247150 525455875 /nfs/dbraw/zinc/45/58/75/525455875.db2.gz GWFKANFOYAURQC-YSKWHIJTSA-N 0 0 472.592 2.220 50 10 JECARN O=C(CN1C(=O)/C(=C\c2cccc(Br)c2)SC1=S)NCCCN1CCOCC1 ZINC000033343064 526706624 /nfs/dbraw/zinc/70/66/24/526706624.db2.gz XKTAASHQHVEQLB-FOWTUZBSSA-N 0 0 484.441 2.489 50 10 JECARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3cn(CC)nc3C)c(=O)n2[C@H]1c1ccc(N(C)C)cc1 ZINC000000648890 553730048 /nfs/dbraw/zinc/73/00/48/553730048.db2.gz JGGZYCRBYUTMDD-WLJFKGHSSA-N 0 0 479.606 2.389 50 10 JECARN CCOc1cc(C=C2C(=O)NC(=S)NC2=O)c(Br)c(Br)c1O ZINC000000669305 553744228 /nfs/dbraw/zinc/74/42/28/553744228.db2.gz YGMNBTVDAPJRHV-UHFFFAOYSA-N 0 0 450.108 2.230 50 10 JECARN COC(=O)c1sc(S(=O)(=O)N2CCN(c3ccc(OC)cc3)CC2)c(C(=O)OC)c1C ZINC000000953552 553882667 /nfs/dbraw/zinc/88/26/67/553882667.db2.gz SIBJVBRFBVDBBU-UHFFFAOYSA-N 0 0 468.553 2.149 50 10 JECARN COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC=C1C(=O)NC(=S)N(Cc2ccccc2)C1=O ZINC000002366761 554167952 /nfs/dbraw/zinc/16/79/52/554167952.db2.gz HQBXNMRXJUFSME-ITICKHJUSA-N 0 0 462.531 2.169 50 10 JECARN CC[C@H](C)N1C(=O)/C(=C/c2c(N3CCC(C(N)=O)CC3)nc3ccccn3c2=O)SC1=S ZINC000002369760 554169724 /nfs/dbraw/zinc/16/97/24/554169724.db2.gz FDAJGGAAYXJVGT-WIOAZZGGSA-N 0 0 471.608 2.396 50 10 JECARN COc1cc(C=C2C(=O)NC(=S)NC2=O)ccc1OCC(=O)Nc1cccc([N+](=O)[O-])c1 ZINC000002833663 554368815 /nfs/dbraw/zinc/36/88/15/554368815.db2.gz OGOUNCLZKDCDNR-UHFFFAOYSA-N 0 0 456.436 2.376 50 10 JECARN O=C1/C(=C/c2c(=O)n3ccccc3nc2N2CCCCC2)SC(=S)N1[C@H]1CCS(=O)(=O)C1 ZINC000002995604 554421404 /nfs/dbraw/zinc/42/14/04/554421404.db2.gz FEPUETDKRKKECF-QXPQOBGOSA-N 0 0 490.632 2.073 50 10 JECARN CCN1c2ccc(S(=O)(=O)N3CCOCC3)cc2/C(=C/c2cn(CC(N)=O)c3ccccc23)C1=O ZINC000008778061 554675303 /nfs/dbraw/zinc/67/53/03/554675303.db2.gz DIOSMNQEIZLCCH-BKUYFWCQSA-N 0 0 494.573 2.055 50 10 JECARN CCOCCCN1C(=O)/C(=C/c2c(NCCCO)nc3ccc(C)cn3c2=O)SC1=S ZINC000008834831 554732971 /nfs/dbraw/zinc/73/29/71/554732971.db2.gz IPMWWXVYIBGQNV-VBKFSLOCSA-N 0 0 462.597 2.425 50 10 JECARN CCOC(=O)CN1C(=O)S/C(=C/c2cc(C)n(-c3ccc(S(N)(=O)=O)cc3)c2C)C1=O ZINC000009263037 555037768 /nfs/dbraw/zinc/03/77/68/555037768.db2.gz JKKLCWQFMQHSHY-LICLKQGHSA-N 0 0 463.537 2.341 50 10 JECARN COc1ccc(N2CCN(c3nc4c(c(=O)n(C)c(=O)n4C)n3Cc3ccccc3C)CC2)cc1 ZINC000009375428 555136121 /nfs/dbraw/zinc/13/61/21/555136121.db2.gz FIPTUHPKGKXWAS-UHFFFAOYSA-N 0 0 474.565 2.126 50 10 JECARN CCOC(=O)N1CCN(C(=O)CCN2C(=O)/C(=C/c3ccc4c(c3)OCO4)SC2=S)CC1 ZINC000009434107 555204890 /nfs/dbraw/zinc/20/48/90/555204890.db2.gz HWLYUGWQMRLSMZ-ATVHPVEESA-N 0 0 477.564 2.307 50 10 JECARN CCCNC(=O)Cn1cnc2sc(C(=O)N3CCN(c4ccc(OC)cc4)CC3)c(C)c2c1=O ZINC000009505063 555289774 /nfs/dbraw/zinc/28/97/74/555289774.db2.gz BHUWKSFXKDGAQJ-UHFFFAOYSA-N 0 0 483.594 2.264 50 10 JECARN COc1ccc(N2CCN(C(=O)[C@H]3CCCN(S(=O)(=O)c4c(C)noc4C)C3)CC2)cc1 ZINC000009681510 555409410 /nfs/dbraw/zinc/40/94/10/555409410.db2.gz LNSHZHZLELRLME-SFHVURJKSA-N 0 0 462.572 2.050 50 10 JECARN COc1ccccc1N1C(=O)C(=CNCCN2CCOCC2)C(=O)N(c2ccccc2OC)C1=S ZINC000019995791 555577046 /nfs/dbraw/zinc/57/70/46/555577046.db2.gz FQFXAMRCOBEPCX-UHFFFAOYSA-N 0 0 496.589 2.174 50 10 JECARN CCN(CC)c1ccc([C@H]2C(C(=O)OC)=C(C)N=c3s/c(=C/c4cn(C)nc4C)c(=O)n32)cc1 ZINC000013959729 555662344 /nfs/dbraw/zinc/66/23/44/555662344.db2.gz PKXDNNXWXISGIU-IMEWXKHHSA-N 0 0 479.606 2.296 50 10 JECARN CCCCCN1C(=O)/C(=C/c2c(=O)n3ccccc3nc2N2CCN(CCO)CC2)SC1=S ZINC000020150124 555666349 /nfs/dbraw/zinc/66/63/49/555666349.db2.gz WYQNYFPBFKVSIT-VLGSPTGOSA-N 0 0 487.651 2.200 50 10 JECARN O=C(c1ccco1)N1CCN(S(=O)(=O)c2ccc3c(c2)C(=O)c2ccccc2C3=O)CC1 ZINC000010435052 555709686 /nfs/dbraw/zinc/70/96/86/555709686.db2.gz MMZXXNYWEQFBGK-UHFFFAOYSA-N 0 0 450.472 2.202 50 10 JECARN CCCN1C(=O)/C(=C/c2c(NCCCN3CCOCC3)nc3ccccn3c2=O)SC1=S ZINC000020289998 555761532 /nfs/dbraw/zinc/76/15/32/555761532.db2.gz CASMHJNPLNUCPL-ICFOKQHNSA-N 0 0 473.624 2.440 50 10 JECARN Cc1cc(C(=O)CSc2ncnc3c2cnn3C)c(C)n1-c1ccc(S(N)(=O)=O)cc1 ZINC000011495047 555784107 /nfs/dbraw/zinc/78/41/07/555784107.db2.gz QUPHXRYNOSAKSK-UHFFFAOYSA-N 0 0 456.553 2.393 50 10 JECARN Nc1c(C(=O)CSc2ncc(-c3ccccc3)n2C[C@H]2CCCO2)c(=O)[nH]c(=O)n1C1CC1 ZINC000022239655 555895025 /nfs/dbraw/zinc/89/50/25/555895025.db2.gz HBYXXUGJZXDERY-MRXNPFEDSA-N 0 0 467.551 2.471 50 10 JECARN COCCN1C(=O)/C(=C\c2c(=O)n3cccc(C)c3nc2N2C[C@@H](C)O[C@@H](C)C2)SC1=S ZINC000027016494 556268508 /nfs/dbraw/zinc/26/85/08/556268508.db2.gz QEGNLOFZSZBXLJ-UAFQZRAQSA-N 0 0 474.608 2.464 50 10 JECARN Cc1cccn2c(=O)c(/C=C3/SC(=S)N(C[C@H]4CCCO4)C3=O)c(N3CCN(C)CC3)nc12 ZINC000027016646 556268872 /nfs/dbraw/zinc/26/88/72/556268872.db2.gz OBFGDSPJHFKSMP-APVMCDBPSA-N 0 0 485.635 2.135 50 10 JECARN Cc1ccc(C)n1-c1ccc(C(=O)NCC(=O)N2CCN(S(=O)(=O)Cc3ccccc3)CC2)cc1 ZINC000013075213 556276502 /nfs/dbraw/zinc/27/65/02/556276502.db2.gz NMGPDCRQVSKVFL-UHFFFAOYSA-N 0 0 494.617 2.498 50 10 JECARN CCN(/C=C1\SC(=S)N(CCc2ccc(OC)c(OC)c2)C1=O)[C@@H]1CCS(=O)(=O)C1 ZINC000030819311 556374906 /nfs/dbraw/zinc/37/49/06/556374906.db2.gz ZSNCGYYCHHGAPD-PWDRBQJJSA-N 0 0 470.638 2.457 50 10 JECARN COc1ccc(N2CCN(C(=O)c3nn(C)c4c3CS(=O)(=O)c3ccccc3-4)CC2)cc1 ZINC000008588282 562941363 /nfs/dbraw/zinc/94/13/63/562941363.db2.gz YILFSQQKTYXXMV-UHFFFAOYSA-N 0 0 452.536 2.345 50 10 JECARN COc1ccc(N2CCN(Cc3nc4c(c(=O)n(C)c(=O)n4C)n3Cc3cccc(C)c3)CC2)cc1 ZINC000055560074 563206106 /nfs/dbraw/zinc/20/61/06/563206106.db2.gz SXYUSNJQYPAVAP-UHFFFAOYSA-N 0 0 488.592 2.121 50 10 JECARN COc1ccc(N2CCN([C@@H](CNC(=O)C(=O)NCCc3ccccc3)c3cccnc3)CC2)cc1 ZINC000056896153 563206166 /nfs/dbraw/zinc/20/61/66/563206166.db2.gz RZDGPFMJOTVGQH-SANMLTNESA-N 0 0 487.604 2.429 50 10 JECARN COc1ccc(N2CCN(c3ccc(=O)n(CC(=O)NCc4ccccc4F)n3)CC2)cc1 ZINC000061717682 569608888 /nfs/dbraw/zinc/60/88/88/569608888.db2.gz ZBMURFRNJQOGDF-UHFFFAOYSA-N 0 0 451.502 2.034 50 10 JECARN CC[C@@H](C)N1C(=O)/C(=C\c2c(=O)n3cccc(C)c3nc2N2CCN(CCO)CC2)SC1=S ZINC000034255759 569639780 /nfs/dbraw/zinc/63/97/80/569639780.db2.gz BVSMRXIPOQPSRI-WDMNMGCXSA-N 0 0 487.651 2.117 50 10 JECARN COc1ccc(N2CCN(C(=O)CCn3nc(C(=O)N4CCc5ccccc54)ccc3=O)CC2)cc1 ZINC000064891713 569644001 /nfs/dbraw/zinc/64/40/01/569644001.db2.gz IWJQAYQUORBNEO-UHFFFAOYSA-N 0 0 487.560 2.194 50 10 JECARN CC(C)NC(=O)N(CCN1CCOCC1)CC(=O)N1N=C(c2cccn2C)C[C@H]1c1ccccc1 ZINC000035960713 569736646 /nfs/dbraw/zinc/73/66/46/569736646.db2.gz PULILSOIMFBIAA-DEOSSOPVSA-N 0 0 480.613 2.455 50 10 JECARN CC(=O)N(CCN1CCOCC1)CC(=O)N1N=C(c2cccn2C)C[C@@H]1c1ccc(F)cc1 ZINC000035962910 569737812 /nfs/dbraw/zinc/73/78/12/569737812.db2.gz JQGNDIVZDWXWNH-HSZRJFAPSA-N 0 0 455.534 2.023 50 10 JECARN Cn1cccc1C1=NN(C(=O)CN(CCN2CCOCC2)C(=O)C2CC2)[C@@H](c2ccc(F)cc2)C1 ZINC000035962934 569737825 /nfs/dbraw/zinc/73/78/25/569737825.db2.gz NEMURWMAGFWOIA-XMMPIXPASA-N 0 0 481.572 2.413 50 10 JECARN CCC(=O)N(CCN1CCOCC1)CC(=O)N1N=C(c2cccn2C)C[C@@H]1c1ccc(OC)cc1 ZINC000035963703 569738028 /nfs/dbraw/zinc/73/80/28/569738028.db2.gz FIZQZNKMAJLWCT-XMMPIXPASA-N 0 0 481.597 2.282 50 10 JECARN CCNC(=O)N(CCN1CCOCC1)CC(=O)N1N=C(c2cccn2C)C[C@H]1c1ccc(F)cc1 ZINC000035963507 569738098 /nfs/dbraw/zinc/73/80/98/569738098.db2.gz LRDNFSRHYOZBHK-QHCPKHFHSA-N 0 0 484.576 2.206 50 10 JECARN CCC(=O)N1CCN(CCNC=C2C(=O)N(c3ccc([N+](=O)[O-])cc3)N=C2c2ccccc2)CC1 ZINC000100155267 569754249 /nfs/dbraw/zinc/75/42/49/569754249.db2.gz JIQFITKJGIUWHH-PYCFMQQDSA-N 0 0 476.537 2.373 50 10 JECARN C[C@]1(C(=O)[O-])[NH2+][C@H](c2ccc(O)cc2O)[C@@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]21 ZINC000101995516 569808677 /nfs/dbraw/zinc/80/86/77/569808677.db2.gz RDAKYKIUVBXMMM-NLDJYOPPSA-N 0 0 461.268 2.154 50 10 JECARN COc1ccc(N2CCN(C(=O)Cn3cnc4c(nnn4Cc4ccc(Cl)cc4)c3=O)CC2)cc1 ZINC000040478009 569829651 /nfs/dbraw/zinc/82/96/51/569829651.db2.gz LNHDCADTAXOEHH-UHFFFAOYSA-N 0 0 493.955 2.047 50 10 JECARN COc1ccc(N2C(=O)[C@@H]3[C@H](c4cccc(OC)c4O)[NH2+][C@@](CCSC)(C(=O)[O-])[C@H]3C2=O)cc1 ZINC000103002185 569831383 /nfs/dbraw/zinc/83/13/83/569831383.db2.gz QLAXUAXBXIZJAY-UAKAABGRSA-N 0 0 486.546 2.436 50 10 JECARN C[C@]1(C(=O)[O-])[NH2+][C@H](c2cc(Br)ccc2O)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21 ZINC000169691719 569871433 /nfs/dbraw/zinc/87/14/33/569871433.db2.gz URWVCMIOFGTMFO-LHUKNYEISA-N 0 0 459.296 2.444 50 10 JECARN CCCC[N@H+](CC)Cc1c(-c2ccccc2O)[n-]n(C(=O)c2ccccc2S(N)(=O)=O)c1=O ZINC000248234902 570076443 /nfs/dbraw/zinc/07/64/43/570076443.db2.gz MEWUVHBVRUHDIW-GOSISDBHSA-N 0 0 472.567 2.165 50 10 JECARN COC(=O)c1ccc(N=N[C@H](C(C)=O)C(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)c(C(=O)OC)c1 ZINC000252629554 570089151 /nfs/dbraw/zinc/08/91/51/570089151.db2.gz UJBIMUYSVQURQP-QGZVFWFLSA-N 0 0 453.411 2.109 50 10 JECARN Cc1cc(C(=O)CSc2nncn2C)c(C)n1-c1cccc(S(=O)(=O)N2CCOCC2)c1 ZINC000003350881 194295522 /nfs/dbraw/zinc/29/55/22/194295522.db2.gz CNJPRESHQIQXBL-UHFFFAOYSA-N 0 0 475.596 2.219 50 10 JECARN Cc1cc(C(=O)COC(=O)C[C@@H]2Oc3ccccc3NC2=O)c(C)n1-c1ccc(S(N)(=O)=O)cc1 ZINC000012769935 195116984 /nfs/dbraw/zinc/11/69/84/195116984.db2.gz OOXXYVZXZUWEHW-QFIPXVFZSA-N 0 0 497.529 2.257 50 10 JECARN COc1ccc(NC(=O)C(=O)NC[C@H](c2ccc3c(c2)CCCN3C)N2CCOCC2)cc1 ZINC000021886987 195324793 /nfs/dbraw/zinc/32/47/93/195324793.db2.gz URPBQFHCHWNFKQ-HSZRJFAPSA-N 0 0 452.555 2.206 50 10 JECARN CCOCCCN1C(=O)/C(=C\c2c(NCCOCCO)nc3c(C)cccn3c2=O)SC1=S ZINC000033861973 521705688 /nfs/dbraw/zinc/70/56/88/521705688.db2.gz GXGAKOITBPIJJC-SAPNQHFASA-N 0 0 492.623 2.052 50 10 JECARN CN(C)c1ccc(CN(C[C@@H]2CCCO2)C(=O)CN2C(=O)N[C@@]3(CCOc4ccccc43)C2=O)cc1 ZINC000012516945 522171559 /nfs/dbraw/zinc/17/15/59/522171559.db2.gz BCBXJHGUXQACCS-KDYSTLNUSA-N 0 0 492.576 2.490 50 10 JECARN CN(C)c1ccc(CNC(=O)CN2c3cc(S(=O)(=O)N4CCCC4)sc3SCC2=O)cc1 ZINC000033131534 522191311 /nfs/dbraw/zinc/19/13/11/522191311.db2.gz XFEUGDKSQWMBIB-UHFFFAOYSA-N 0 0 494.664 2.354 50 10 JECARN CCn1c(=O)c(N2CCC[C@H](C(=O)N3CCN(c4ccc(OC)cc4)CC3)C2)nc2cccnc21 ZINC000033259417 523101701 /nfs/dbraw/zinc/10/17/01/523101701.db2.gz LAFLHZKUNPKHTI-IBGZPJMESA-N 0 0 476.581 2.385 50 10 JECARN COc1ccc(N2CCN(C(=O)C[C@@H](C)S(=O)(=O)c3cc4c(cc3C)NC(=O)CO4)CC2)cc1 ZINC000009151819 524413441 /nfs/dbraw/zinc/41/34/41/524413441.db2.gz QNHHAVXTJKCSRC-QGZVFWFLSA-N 0 0 487.578 2.236 50 10 JECARN COc1ccc(N2CCN(C(=O)Cn3cnc4nc(N5CCCCC5)sc4c3=O)CC2)cc1 ZINC000067317046 524415261 /nfs/dbraw/zinc/41/52/61/524415261.db2.gz QWDDBULAXALDAG-UHFFFAOYSA-N 0 0 468.583 2.201 50 10 JECARN COc1ccc(N2CCN(C(=O)c3nn(-c4ccc(F)cc4)c4c3ncn(C)c4=O)CC2)cc1 ZINC000064998403 524421108 /nfs/dbraw/zinc/42/11/08/524421108.db2.gz RAWRWHXXMWJZPS-UHFFFAOYSA-N 0 0 462.485 2.229 50 10 JECARN COc1ccc(N2CCN(CCNC(=O)c3nnc4ccc(-c5ccccc5)nn43)CC2)cc1 ZINC000033282408 524425128 /nfs/dbraw/zinc/42/51/28/524425128.db2.gz WZMBYWGFIRDDIB-UHFFFAOYSA-N 0 0 457.538 2.352 50 10 JECARN COc1ccc(N2CCN(Cc3cc(=O)c(OC)cn3CC(=O)NC3CCCC3)CC2)cc1 ZINC000022698795 524426221 /nfs/dbraw/zinc/42/62/21/524426221.db2.gz DYLFQHALMNERIO-UHFFFAOYSA-N 0 0 454.571 2.247 50 10 JECARN COC(=O)[C@@H](C)N1C(=O)S/C(=C/c2cc(C)n(-c3ccc(S(N)(=O)=O)cc3)c2C)C1=O ZINC000002117015 554053753 /nfs/dbraw/zinc/05/37/53/554053753.db2.gz VKRVWENEWDBMJQ-VGSSETLESA-N 0 0 463.537 2.339 50 10 JECARN COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(C)C)cc3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1 ZINC000002529315 554232524 /nfs/dbraw/zinc/23/25/24/554232524.db2.gz XKEPLSLKPBYNAE-VZIOXZNFSA-N 0 0 493.585 2.491 50 10 JECARN CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccn(CC)n3)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1 ZINC000002787438 554345232 /nfs/dbraw/zinc/34/52/32/554345232.db2.gz LWOAWPMKOBRPRI-CKNGIZQFSA-N 0 0 465.579 2.081 50 10 JECARN COc1ccc(N2CCN(C(=O)CN(Cc3ccc(Cl)cc3)S(C)(=O)=O)CC2)cc1 ZINC000002888749 554407632 /nfs/dbraw/zinc/40/76/32/554407632.db2.gz YFMCONOLQTXIOG-UHFFFAOYSA-N 0 0 451.976 2.459 50 10 JECARN NC(=O)c1ccsc1NC(=O)COC(=O)c1ccc2c(c1[N+](=O)[O-])C(=O)c1ccccc1C2=O ZINC000009464016 555235175 /nfs/dbraw/zinc/23/51/75/555235175.db2.gz FDFPLSCULHIGNC-UHFFFAOYSA-N 0 0 479.426 2.326 50 10 JECARN CCOc1ccc(C(=O)NCC(=O)OCC(=O)N2CCN(c3ccc(OC)cc3)CC2)cc1OCC ZINC000009634061 555338538 /nfs/dbraw/zinc/33/85/38/555338538.db2.gz ZHTSNUJBAXWCHB-UHFFFAOYSA-N 0 0 499.564 2.114 50 10 JECARN COc1ccc(N2CCN(C(=O)[C@@H]3CCCN(S(=O)(=O)c4c(C)noc4C)C3)CC2)cc1 ZINC000009681512 555409471 /nfs/dbraw/zinc/40/94/71/555409471.db2.gz LNSHZHZLELRLME-GOSISDBHSA-N 0 0 462.572 2.050 50 10 JECARN Cc1cccn2c(=O)c(/C=C3\SC(=S)N(C[C@@H]4CCCO4)C3=O)c(NCCCO)nc12 ZINC000013564239 555498918 /nfs/dbraw/zinc/49/89/18/555498918.db2.gz AYGSOZRWVLRZGX-HNDQUVLASA-N 0 0 460.581 2.177 50 10 JECARN COc1ccc(CCN2C(=O)/C(=C3\c4ccccc4N(CC(N)=O)C3=O)SC2=S)cc1OC ZINC000019878997 555524849 /nfs/dbraw/zinc/52/48/49/555524849.db2.gz HYHZJKPEOCYWFS-VXPUYCOJSA-N 0 0 483.571 2.350 50 10 JECARN CN(C)c1ccc(CNC(=O)Cn2c3ccc(S(=O)(=O)NC4CCCC4)cc3oc2=O)cc1 ZINC000009830660 555530839 /nfs/dbraw/zinc/53/08/39/555530839.db2.gz WDHMPJYDGPZIIN-UHFFFAOYSA-N 0 0 472.567 2.198 50 10 JECARN O=C(CN1C(=O)/C(=C2\SC(N3CCOCC3)=NC2=O)c2ccccc21)Nc1ccc(F)cc1 ZINC000013810079 555625193 /nfs/dbraw/zinc/62/51/93/555625193.db2.gz IGFFWTFBNLRZCI-VXPUYCOJSA-N 0 0 466.494 2.484 50 10 JECARN CCCCN1C(=O)/C(=C/c2c(=O)n3cc(C)ccc3nc2N2CCN(CCO)CC2)SC1=S ZINC000020100222 555633382 /nfs/dbraw/zinc/63/33/82/555633382.db2.gz OKDDJYOURDAMCF-JXAWBTAJSA-N 0 0 487.651 2.119 50 10 JECARN Cc1nn2c(nc(COc3ccc(/C=C4\C(=N)N5N=CSC5=NC4=O)cc3)cc2=O)s1 ZINC000020331981 555776902 /nfs/dbraw/zinc/77/69/02/555776902.db2.gz RINVHQFYKVPLHF-INSONNONSA-N 0 0 451.493 2.287 50 10 JECARN C[C@]1(C(=O)[O-])[NH2+][C@H](c2ccc(O)cc2O)[C@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]21 ZINC000015240118 555890374 /nfs/dbraw/zinc/89/03/74/555890374.db2.gz RDAKYKIUVBXMMM-ROYATCLZSA-N 0 0 461.268 2.154 50 10 JECARN CCOc1c(OC)cc(/C=C2\C(C)=NN(c3ccc(S(N)(=O)=O)cc3)C2=O)cc1[N+](=O)[O-] ZINC000015239922 555890446 /nfs/dbraw/zinc/89/04/46/555890446.db2.gz GWQDVYCXOMRCAG-CXUHLZMHSA-N 0 0 460.468 2.456 50 10 JECARN C[C@]1(C(=O)[O-])[NH2+][C@H](c2cc(Br)ccc2O)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21 ZINC000015276000 555891656 /nfs/dbraw/zinc/89/16/56/555891656.db2.gz URWVCMIOFGTMFO-WCLQXYBISA-N 0 0 459.296 2.444 50 10 JECARN COc1cccc([C@@H]2[NH2+][C@](Cc3c[nH]cn3)(C(=O)[O-])[C@@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@@H]23)c1O ZINC000015276767 555892299 /nfs/dbraw/zinc/89/22/99/555892299.db2.gz ZXWDWYSITBIUGA-RAZUEPIFSA-N 0 0 496.907 2.294 50 10 JECARN C[NH+]1CCN(Cc2cc(I)cc(I)c2[O-])CC1 ZINC000023281826 556037920 /nfs/dbraw/zinc/03/79/20/556037920.db2.gz GBJDDVJUUXLNCT-UHFFFAOYSA-N 0 0 458.081 2.349 50 10 JECARN CN(Cc1ccc(N2CCCCC2)cc1)C(=O)CCCC[C@@H]1[C@H]2NC(=O)N[C@@H]2CS1(=O)=O ZINC000012555214 556040403 /nfs/dbraw/zinc/04/04/03/556040403.db2.gz LTZURHXIERGGEE-SJBKTWHCSA-N 0 0 462.616 2.043 50 10 JECARN CCOCCCN1C(=O)/C(=C\c2c(=O)n3cccc(C)c3nc2N2CCOCC2)SC1=S ZINC000016035303 556118618 /nfs/dbraw/zinc/11/86/18/556118618.db2.gz IVTPAJJRGJJSSR-SAPNQHFASA-N 0 0 474.608 2.467 50 10 JECARN COc1ccc(N2CCN(S(=O)(=O)CCNS(=O)(=O)c3ccc4ccccc4c3)CC2)cc1 ZINC000016953951 556185165 /nfs/dbraw/zinc/18/51/65/556185165.db2.gz RVBPHUPEDSBTRH-UHFFFAOYSA-N 0 0 489.619 2.279 50 10 JECARN COCCn1c(C)cc(/C=C2/c3cc(S(=O)(=O)N4CCOCC4)ccc3N(C)C2=O)c1C ZINC000016957381 556188582 /nfs/dbraw/zinc/18/85/82/556188582.db2.gz NPRDXMZXBLILMK-STZFKDTASA-N 0 0 459.568 2.289 50 10 JECARN Cc1cc(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)c(C)n1-c1ccc2c(c1)OCCO2 ZINC000028273243 556327286 /nfs/dbraw/zinc/32/72/86/556327286.db2.gz RTDIFCCNVPADOY-UHFFFAOYSA-N 0 0 455.536 2.485 50 10 JECARN COC(=O)Cn1c(SCC(=O)N(C)Cc2ccc(N(C)C)cc2)nc2ccccc2c1=O ZINC000019355192 556344325 /nfs/dbraw/zinc/34/43/25/556344325.db2.gz UCIYJZIKJOIPAN-UHFFFAOYSA-N 0 0 454.552 2.386 50 10 JECARN COc1c2c(cc3c1[C@H](CNC=C1C(=O)NC(=S)N(C4CCCCC4)C1=O)N(C)CC3)OCO2 ZINC000019361088 556345151 /nfs/dbraw/zinc/34/51/51/556345151.db2.gz ULRBNGIMRKCHGI-NIFLVVHWSA-N 0 0 486.594 2.002 50 10 biogenic JECARN COCCN1C(=O)C(=CNCCSc2ncc(C(F)(F)F)cc2Cl)C(=O)NC1=S ZINC000019358629 556345321 /nfs/dbraw/zinc/34/53/21/556345321.db2.gz WJEFGDWUYACLQI-CSKARUKUSA-N 0 0 468.910 2.209 50 10 JECARN Cc1cc(=O)c(C(=O)NCc2ccc(N3CCNC(=O)C3)cc2)nn1-c1ccccc1Cl ZINC000032915691 556539368 /nfs/dbraw/zinc/53/93/68/556539368.db2.gz XNBBPRMASNUEQG-UHFFFAOYSA-N 0 0 451.914 2.061 50 10 JECARN COc1ccc(N2CCN([C@H](CNC(=O)C(=O)NCc3ccco3)c3ccco3)CC2)cc1 ZINC000056946178 569593042 /nfs/dbraw/zinc/59/30/42/569593042.db2.gz SWTBIPMGDFJWKZ-OAQYLSRUSA-N 0 0 452.511 2.177 50 10 JECARN COc1ccc(N2CCN(Cc3nc4c(c(=O)[nH]c(=O)n4C)n3Cc3ccccc3Cl)CC2)cc1 ZINC000057016007 569593981 /nfs/dbraw/zinc/59/39/81/569593981.db2.gz MLFYUCUPGLMLOD-UHFFFAOYSA-N 0 0 494.983 2.456 50 10 JECARN COC(=O)C1C(CN2CCN(c3ccc(OC)cc3)CC2)=NC(=O)N[C@H]1c1cccc(OC)c1 ZINC000057414629 569599982 /nfs/dbraw/zinc/59/99/82/569599982.db2.gz BDGZHTFTFQLETJ-QHCPKHFHSA-N 0 0 466.538 2.307 50 10 JECARN COc1ccc(N2CCN(S(=O)(=O)c3cc(C(=O)N4CCCCC4)n(C)c3C)CC2)cc1 ZINC000064922295 569646110 /nfs/dbraw/zinc/64/61/10/569646110.db2.gz PAYOVLLZBLVTEQ-UHFFFAOYSA-N 0 0 460.600 2.479 50 10 JECARN CCCCCC(=O)N1CCN(c2nc(CN3CCN(c4ccc(OC)cc4)CC3)cc(=O)[nH]2)CC1 ZINC000035926441 569729918 /nfs/dbraw/zinc/72/99/18/569729918.db2.gz ACTRBUOEOSURCE-UHFFFAOYSA-N 0 0 482.629 2.330 50 10 JECARN CCC(=O)N(CCN1CCOCC1)CC(=O)N1N=C(c2cccn2C)C[C@H]1c1ccc(F)cc1 ZINC000035962927 569737804 /nfs/dbraw/zinc/73/78/04/569737804.db2.gz JAQSQLAPFKCHQQ-QHCPKHFHSA-N 0 0 469.561 2.413 50 10 JECARN CCNC(=O)N(CCOC)CC(=O)N1N=C(c2cccn2C)C[C@@H]1c1ccc2c(c1)OCO2 ZINC000035963467 569738034 /nfs/dbraw/zinc/73/80/34/569738034.db2.gz QUQRZQIRDOQPSH-LJQANCHMSA-N 0 0 455.515 2.109 50 10 JECARN CC[C@H](C)N1C(=O)/C(=C\c2c(=O)n3cc(C)ccc3nc2N2CCN(CCO)CC2)SC1=S ZINC000102824396 569824180 /nfs/dbraw/zinc/82/41/80/569824180.db2.gz YYIOIPWTPZNMCM-HZGBGQKMSA-N 0 0 487.651 2.117 50 10 JECARN COc1ccc(N2C(=O)[C@@H]3[C@H](c4ccc(OC)cc4O)[NH2+][C@@](CCSC)(C(=O)[O-])[C@H]3C2=O)cc1 ZINC000103002173 569831394 /nfs/dbraw/zinc/83/13/94/569831394.db2.gz XFHSYDWHPZOBMB-CMCWBKRRSA-N 0 0 486.546 2.436 50 10 JECARN COc1c2c(cc3c1[C@H](CNC=C1C(=O)NC(=S)N(C4CCCCC4)C1=O)N(C)CC3)OCO2 ZINC000104089477 569840677 /nfs/dbraw/zinc/84/06/77/569840677.db2.gz ULRBNGIMRKCHGI-YTBHAWNYSA-N 0 0 486.594 2.414 50 10 JECARN COc1ccc(N2CCN(C(=O)Cn3cnc4c(cnn4-c4ccc(F)cc4)c3=O)CC2)cc1 ZINC000001330611 194089212 /nfs/dbraw/zinc/08/92/12/194089212.db2.gz FJNNBXAJWSZRDE-UHFFFAOYSA-N 0 0 462.485 2.079 50 10 JECARN 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2.297 50 10 biogenic JECARN COc1ccc(N2CCN3c4ccc([N+](=O)[O-])cc4C[C@@]4(C(=O)NC(=O)N(C(C)C)C4=O)[C@H]3C2)cc1 ZINC000009430398 555197875 /nfs/dbraw/zinc/19/78/75/555197875.db2.gz KPUCPTUDQNDECI-BWKNWUBXSA-N 0 0 493.520 2.328 50 10 JECARN Cc1cc(C(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)c(C)n1-c1ccc(OC(F)F)cc1 ZINC000009493839 555276769 /nfs/dbraw/zinc/27/67/69/555276769.db2.gz ZMNYMFVRARZUGG-UHFFFAOYSA-N 0 0 457.437 2.326 50 10 JECARN COc1ccc(N2CCN(C(=O)[C@H]3CCCN3S(=O)(=O)c3cccc4nsnc43)CC2)cc1 ZINC000009694108 555424848 /nfs/dbraw/zinc/42/48/48/555424848.db2.gz YUZFEGHYTAPXGH-LJQANCHMSA-N 0 0 487.607 2.202 50 10 JECARN COc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H](c2ccc(OC)cc2O)[NH2+][C@@]3(CCSC)C(=O)[O-])cc1 ZINC000019848584 555510200 /nfs/dbraw/zinc/51/02/00/555510200.db2.gz XFHSYDWHPZOBMB-AZXNSQLWSA-N 0 0 486.546 2.436 50 10 JECARN CCN(CC)c1ccc([C@@H]2C(C(=O)OC)=C(C)N=c3s/c(=C/c4cn(C)nc4C)c(=O)n32)cc1 ZINC000013959728 555662395 /nfs/dbraw/zinc/66/23/95/555662395.db2.gz PKXDNNXWXISGIU-WVWKGNOCSA-N 0 0 479.606 2.296 50 10 JECARN CCOC(=O)C1=C(C)N=c2s/c(=C3\C(=O)Nc4ccccc43)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1 ZINC000010272168 555665681 /nfs/dbraw/zinc/66/56/81/555665681.db2.gz JYBFGSCWHLWGJJ-SADKCHQCSA-N 0 0 488.569 2.187 50 10 JECARN COc1ccc(-c2ccc(/C=C3\C(=N)N4N=C(S(C)(=O)=O)SC4=NC3=O)o2)c([N+](=O)[O-])c1 ZINC000020239075 555733101 /nfs/dbraw/zinc/73/31/01/555733101.db2.gz NTSQGPOJDIHSSJ-CRKOOCFNSA-N 0 0 475.464 2.485 50 10 JECARN COc1ccc(N2CCN(CC(=O)Nc3sc(C(N)=O)c(C)c3C(=O)OC(C)C)CC2)cc1 ZINC000020295023 555763167 /nfs/dbraw/zinc/76/31/67/555763167.db2.gz HZBCYASHBPXXHD-UHFFFAOYSA-N 0 0 474.583 2.490 50 10 JECARN CCOC(=O)N1CCN(C(=O)CCN2C(=O)/C(=C\c3ccc(C(=O)OC)cc3)SC2=S)CC1 ZINC000011582443 555788192 /nfs/dbraw/zinc/78/81/92/555788192.db2.gz WORYSWBJNDEATC-SAPNQHFASA-N 0 0 491.591 2.365 50 10 JECARN COc1cc(C(=O)NC[C@@H](c2ccc(N(C)C)cc2)N2CCOCC2)c([N+](=O)[O-])cc1OC ZINC000022664799 555941424 /nfs/dbraw/zinc/94/14/24/555941424.db2.gz IFWIFRYLMOQJIM-FQEVSTJZSA-N 0 0 458.515 2.481 50 10 JECARN COc1ccc(N2CCN(C(=O)[C@H]3CCCN(S(=O)(=O)N4CCCCCC4)C3)CC2)cc1 ZINC000015680879 555949605 /nfs/dbraw/zinc/94/96/05/555949605.db2.gz PMJINOSUKPCXKE-FQEVSTJZSA-N 0 0 464.632 2.177 50 10 JECARN COc1ccc(N2CCN(S(=O)(=O)CCNC(=O)c3cc(Cl)ccc3OC)CC2)cc1 ZINC000015786568 556006169 /nfs/dbraw/zinc/00/61/69/556006169.db2.gz IJRXRIAOHVSMHX-UHFFFAOYSA-N 0 0 467.975 2.239 50 10 JECARN COc1ccc(N2CCN(C(=O)CNc3ccccc3C(=O)NC[C@H]3CCCO3)CC2)cc1 ZINC000012557430 556045260 /nfs/dbraw/zinc/04/52/60/556045260.db2.gz AYHNQRUBBGKWSY-OAQYLSRUSA-N 0 0 452.555 2.365 50 10 JECARN COc1cc(/C=C2\C(=O)N=C3SN=C(S(C)(=O)=O)N3C2=N)ccc1OC(=O)c1ccco1 ZINC000015934959 556072477 /nfs/dbraw/zinc/07/24/77/556072477.db2.gz XGRLRSQTHCDOKH-GDGARQCUSA-N 0 0 474.476 2.129 50 10 JECARN Cc1cc(C(=O)COC(=O)C2CCN(S(N)(=O)=O)CC2)c(C)n1-c1ccc(C)c(F)c1 ZINC000032778325 556492903 /nfs/dbraw/zinc/49/29/03/556492903.db2.gz PACGPQNNJLRTJN-UHFFFAOYSA-N 0 0 451.520 2.183 50 10 JECARN COC(=O)C1C(CN2CCN(c3ccc(OC)cc3)CC2)=NC(=O)N[C@@H]1c1ccc(OC)cc1 ZINC000057414845 569600166 /nfs/dbraw/zinc/60/01/66/569600166.db2.gz SFHVJSQKXSRVDC-HSZRJFAPSA-N 0 0 466.538 2.307 50 10 JECARN Cc1ccc(-c2c3c(c4n2CCO[C@@H]4c2ccc(O)c(O)c2)n(C)c(=O)n(C)c3=O)cc1[N+](=O)[O-] ZINC000064787616 569627999 /nfs/dbraw/zinc/62/79/99/569627999.db2.gz NUSYGHNMXKYRKF-JOCHJYFZSA-N 0 0 478.461 2.453 50 10 JECARN O=C(CN1CCCN(S(=O)(=O)c2ccc(Br)cc2)CC1)c1ccc(O)c(O)c1 ZINC000034858121 569667664 /nfs/dbraw/zinc/66/76/64/569667664.db2.gz MIOFFUAYTXMYJQ-UHFFFAOYSA-N 0 0 469.357 2.440 50 10 JECARN Cc1cc2c(cc1S(=O)(=O)N1CCC[C@H](C(=O)NCc3ccc(N(C)C)cc3)C1)OCC(=O)N2 ZINC000035378972 569686161 /nfs/dbraw/zinc/68/61/61/569686161.db2.gz FMPZVJLMOJAHFZ-SFHVURJKSA-N 0 0 486.594 2.109 50 10 JECARN COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCc3ccc(N4CCOCC4)cc3)C2)cc1 ZINC000072441789 569704247 /nfs/dbraw/zinc/70/42/47/569704247.db2.gz MYFIGSKXMFLVQQ-HXUWFJFHSA-N 0 0 473.595 2.249 50 10 JECARN CCn1nc(C)c(/C=c2\sc3n(c2=O)[C@H](c2ccc(N(C)C)cc2)C(C(=O)OC)=C(C)N=3)c1C ZINC000035677735 569706502 /nfs/dbraw/zinc/70/65/02/569706502.db2.gz LJFOFUZRXQVZLL-VLOXRPPESA-N 0 0 479.606 2.307 50 10 JECARN CCNC(=O)N(CCN1CCOCC1)CC(=O)N1N=C(c2cccn2C)C[C@@H]1c1ccc(F)cc1 ZINC000035963509 569738057 /nfs/dbraw/zinc/73/80/57/569738057.db2.gz LRDNFSRHYOZBHK-HSZRJFAPSA-N 0 0 484.576 2.206 50 10 JECARN CC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)C1=CNCCN1CCN(C(=O)c2ccccc2)CC1 ZINC000100149252 569753976 /nfs/dbraw/zinc/75/39/76/569753976.db2.gz CXXFPNWTAIRYNF-XLNRJJMWSA-N 0 0 462.510 2.249 50 10 JECARN CN(C)c1ccc([C@H](CNC(=O)C(=O)NC[C@@H]2CCCO2)N2CCc3ccccc3C2)cc1 ZINC000036683780 569779904 /nfs/dbraw/zinc/77/99/04/569779904.db2.gz BGUVFZVWGFVBOZ-ZEQRLZLVSA-N 0 0 450.583 2.263 50 10 JECARN CN(C)c1ccc([C@@H](CNC(=O)C(=O)NC[C@H]2CCCO2)N2CCc3ccccc3C2)cc1 ZINC000036683782 569779919 /nfs/dbraw/zinc/77/99/19/569779919.db2.gz BGUVFZVWGFVBOZ-DNQXCXABSA-N 0 0 450.583 2.263 50 10 JECARN O=C(NCc1ccc(N2CCS(=O)(=O)CC2)cc1)c1ccc(N2CCCC2)c([N+](=O)[O-])c1 ZINC000040151061 569819733 /nfs/dbraw/zinc/81/97/33/569819733.db2.gz XJGUTOWTDLWINV-UHFFFAOYSA-N 0 0 458.540 2.360 50 10 JECARN COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@H](C1=O)[C@H]1CCCN1C21C(=O)c2ccccc2C1=O ZINC000104076387 569840373 /nfs/dbraw/zinc/84/03/73/569840373.db2.gz MZZICIIDVQYQOR-LZQZEXGQSA-N 0 0 461.430 2.005 50 10 JECARN COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC=C1C(=O)NC(=S)N(CC(C)C)C1=O ZINC000105490432 569853039 /nfs/dbraw/zinc/85/30/39/569853039.db2.gz GZRMOPSRPBISKV-GHRIWEEISA-N 0 0 494.639 2.455 50 10 JECARN CSCC[C@]1(C(=O)[O-])[NH2+][C@H](c2ccc(O)cc2O)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21 ZINC000217465326 569880050 /nfs/dbraw/zinc/88/00/50/569880050.db2.gz KKHQMUOUNGXXQT-ZQAYVECASA-N 0 0 456.520 2.120 50 10 JECARN O=C(C[C@@H](c1ccc2c(c1)OCO2)c1c(=O)nc2ccccn2c1[O-])NCCc1ccc(O)c(O)c1 ZINC000230466370 570046418 /nfs/dbraw/zinc/04/64/18/570046418.db2.gz QGNHYYMUIXNAOY-KRWDZBQOSA-N 0 0 489.484 2.421 50 10 JECARN CCC[C@]1(C(=O)[O-])[NH2+][C@H](c2ccc(OC)cc2O)[C@@H]2C(=O)N(c3ccc(OC)cc3)C(=O)[C@H]21 ZINC000245236342 570057104 /nfs/dbraw/zinc/05/71/04/570057104.db2.gz RLSPUGROUIKIDX-ZSTWQFLISA-N 0 0 454.479 2.483 50 10 JECARN COc1ccc(N2CCN3c4ccc([N+](=O)[O-])cc4C[C@]4(C(=O)NC(=O)N(C(C)C)C4=O)[C@@H]3C2)cc1 ZINC000245326464 570064688 /nfs/dbraw/zinc/06/46/88/570064688.db2.gz KPUCPTUDQNDECI-SQJMNOBHSA-N 0 0 493.520 2.328 50 10 JECARN COc1cccc([C@@H]2[NH2+][C@](Cc3c[nH]cn3)(C(=O)[O-])[C@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@@H]23)c1O ZINC000247946732 570071576 /nfs/dbraw/zinc/07/15/76/570071576.db2.gz ZXWDWYSITBIUGA-FVJVTNMWSA-N 0 0 496.907 2.294 50 10 JECARN CCOC(=O)C1=C(C)N=c2sc(=Cc3cnn(CC)c3C)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1 ZINC000252669028 570091531 /nfs/dbraw/zinc/09/15/31/570091531.db2.gz GFHGOVBFVRPIAC-JOCHJYFZSA-N 0 0 479.606 2.389 50 10 JECARN COc1ccc(N2CCN(c3nc4c(c(=O)[nH]c(=O)n4C)n3Cc3ccccc3Cl)CC2)cc1 ZINC000001306163 194083072 /nfs/dbraw/zinc/08/30/72/194083072.db2.gz RFFPELUBAJJITL-UHFFFAOYSA-N 0 0 480.956 2.460 50 10 JECARN CC1(C)O[C@@H]2[C@@H](OCc3ccccc3)O[C@H](C([O-])=C([N+]#N)S(=O)(=O)c3ccccc3)[C@@H]2O1 ZINC000008448424 194450788 /nfs/dbraw/zinc/45/07/88/194450788.db2.gz WNFRNJXAZOPOJP-JKBKZWBZSA-N 0 0 458.492 2.120 50 10 JECARN COc1ccc(N2CCN(S(=O)(=O)c3ccc(CN4C(=O)c5cccnc5C4=O)s3)CC2)cc1 ZINC000009274242 194651745 /nfs/dbraw/zinc/65/17/45/194651745.db2.gz GYCBZLQERDDDHR-UHFFFAOYSA-N 0 0 498.586 2.459 50 10 JECARN Cc1c2ccc(O)c(O)c2oc(=O)c1CC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1 ZINC000020624734 195191170 /nfs/dbraw/zinc/19/11/70/195191170.db2.gz NLNZHSFTJNSQKH-UHFFFAOYSA-N 0 0 452.463 2.128 50 10 JECARN CN1CCCc2cc([C@H](CNC(=O)C(=O)Nc3ccc(F)cc3F)N3CCOCC3)ccc21 ZINC000021887047 195325035 /nfs/dbraw/zinc/32/50/35/195325035.db2.gz PQUXWMXNSJXUCJ-QFIPXVFZSA-N 0 0 458.509 2.475 50 10 JECARN COc1ccc(N2CCN(C(=O)CN3CCN(C(=O)c4ccc(C)c(C)c4)CC3)CC2)cc1 ZINC000057486187 195344094 /nfs/dbraw/zinc/34/40/94/195344094.db2.gz YWMFNHPBSNSRLQ-UHFFFAOYSA-N 0 0 450.583 2.419 50 10 JECARN CCCCCN1C(=O)/C(=C\c2c(=O)n3ccccc3nc2N2CCN(CCO)CC2)SC1=S ZINC000033650831 520178070 /nfs/dbraw/zinc/17/80/70/520178070.db2.gz WYQNYFPBFKVSIT-FBMGVBCBSA-N 0 0 487.651 2.200 50 10 JECARN CCN(CC)c1ccc([C@@H]2C(C(=O)OC)=C(C)N=c3s/c(=C/c4ccn(CC)n4)c(=O)n32)cc1 ZINC000002786906 520922102 /nfs/dbraw/zinc/92/21/02/520922102.db2.gz LVNROZZXKIGNIS-GFCAVMEOSA-N 0 0 479.606 2.471 50 10 JECARN CCOc1ccc(NC(=O)[C@@H]2C=C([O-])NC(N3CCN(c4ccc(OC)cc4)CC3)=[NH+]2)cc1 ZINC000008758188 521101993 /nfs/dbraw/zinc/10/19/93/521101993.db2.gz WXZYYSRGVKHSKR-NRFANRHFSA-N 0 0 451.527 2.099 50 10 JECARN COc1cc(/C=C2/C(=N)N3N=CSC3=NC2=O)cc(Br)c1OS(C)(=O)=O ZINC000033349124 521944304 /nfs/dbraw/zinc/94/43/04/521944304.db2.gz KUTQJNHTDYKTEO-LKEVZNATSA-N 0 0 459.303 2.045 50 10 JECARN CN(C)c1ccc(CNC(=O)C2CCN(S(=O)(=O)c3ccc4[nH]c(=O)ccc4c3)CC2)cc1 ZINC000008600858 522185786 /nfs/dbraw/zinc/18/57/86/522185786.db2.gz FNHAORYHGUOMAK-UHFFFAOYSA-N 0 0 468.579 2.311 50 10 JECARN COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N(C)C)cc3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1 ZINC000043756667 522874078 /nfs/dbraw/zinc/87/40/78/522874078.db2.gz XKEPLSLKPBYNAE-FJWZAKCXSA-N 0 0 493.585 2.491 50 10 JECARN COCCN1C(=O)/C(=C\c2c(=O)n3ccccc3nc2NCCCn2ccnc2)SC1=S ZINC000033248637 523787489 /nfs/dbraw/zinc/78/74/89/523787489.db2.gz ZABFFOCILKIKTF-DTQAZKPQSA-N 0 0 470.580 2.241 50 10 JECARN Cc1cc(C(=O)OCC(=O)N(C[C@@H]2CCCO2)[C@@H]2CCS(=O)(=O)C2)c(C)n1-c1ccccc1 ZINC000016695250 524193598 /nfs/dbraw/zinc/19/35/98/524193598.db2.gz WDQAAFASAAFYJL-RTWAWAEBSA-N 0 0 474.579 2.446 50 10 JECARN COc1ccc(N2CCN(C(=O)CCc3c(C)nn(-c4ccc5nncn5n4)c3C)CC2)cc1 ZINC000064977577 524409068 /nfs/dbraw/zinc/40/90/68/524409068.db2.gz MXYPBRCGDFBFSY-UHFFFAOYSA-N 0 0 460.542 2.217 50 10 JECARN COc1ccc(N2CCN(C(=O)CCn3nc(C)c(S(=O)(=O)N4CCCCC4)c3C)CC2)cc1 ZINC000045998124 524409783 /nfs/dbraw/zinc/40/97/83/524409783.db2.gz YAMKDENHXXSMHW-UHFFFAOYSA-N 0 0 489.642 2.422 50 10 JECARN COc1ccc(N2CCN(C(=O)COC(=O)C[C@@H]3Sc4ccccc4NC3=O)CC2)cc1 ZINC000003476442 524412636 /nfs/dbraw/zinc/41/26/36/524412636.db2.gz YSTZZYBTABVIRD-FQEVSTJZSA-N 0 0 455.536 2.390 50 10 JECARN COc1ccc(N2CCN(C(=O)Cn3nc(-c4ccc(OC)cc4F)ccc3=O)CC2)cc1 ZINC000044893106 524415952 /nfs/dbraw/zinc/41/59/52/524415952.db2.gz TUFZNNVLKHAJIU-UHFFFAOYSA-N 0 0 452.486 2.415 50 10 JECARN COc1ccc(S(=O)(=O)NC[C@@H](c2ccc3c(c2)CCCN3C)N2CCOCC2)cc1OC ZINC000022735463 525061261 /nfs/dbraw/zinc/06/12/61/525061261.db2.gz ZOXCIDFNMBDDPH-QFIPXVFZSA-N 0 0 475.611 2.438 50 10 JECARN Cc1ccc2nc(N3CCOCC3)c(/C=C3/SC(=S)N(C[C@@H]4CCCO4)C3=O)c(=O)n2c1 ZINC000033436382 526253472 /nfs/dbraw/zinc/25/34/72/526253472.db2.gz ZLBSYGLDHNFFTF-VUVCFOEZSA-N 0 0 472.592 2.220 50 10 JECARN COC(=O)Cn1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)c2cc(Br)ccc21 ZINC000001134442 553915045 /nfs/dbraw/zinc/91/50/45/553915045.db2.gz ADQJWADLIDAAIH-UHFFFAOYSA-N 0 0 450.314 2.176 50 10 JECARN COc1cc(/C=C2/SC(=S)N(CCC(=O)N3CCOCC3)C2=O)cc(OC)c1OC ZINC000001217846 553933915 /nfs/dbraw/zinc/93/39/15/553933915.db2.gz MEZDANVQBNYKOM-FOWTUZBSSA-N 0 0 452.554 2.163 50 10 JECARN COc1c2c(cc(CCN(C)C(=O)c3ccccc3)c1C=C1C(=O)N(C)C(=O)N(C)C1=O)OCO2 ZINC000002133738 554061117 /nfs/dbraw/zinc/06/11/17/554061117.db2.gz MPEODYRJUUXTKL-UHFFFAOYSA-N 0 0 479.489 2.172 50 10 biogenic JECARN CCOCCCN1C(=O)/C(=C/c2c(=O)n3ccccc3nc2N2CCOCC2)SC1=S ZINC000002331305 554151663 /nfs/dbraw/zinc/15/16/63/554151663.db2.gz OAXKZVQCIHCLFH-PEZBUJJGSA-N 0 0 460.581 2.159 50 10 JECARN CCCN1C(=O)/C(=C/c2c(N3CCC(C(N)=O)CC3)nc3c(C)cccn3c2=O)SC1=S ZINC000002364062 554167038 /nfs/dbraw/zinc/16/70/38/554167038.db2.gz KNQDNUVOVRTULE-VBKFSLOCSA-N 0 0 471.608 2.316 50 10 JECARN CCOC(=O)C1=C(C)N=c2s/c(=C/c3cnn(CC)c3)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1 ZINC000002797903 554351334 /nfs/dbraw/zinc/35/13/34/554351334.db2.gz JYWCHZIFXMCZBE-PRWBYUBPSA-N 0 0 465.579 2.081 50 10 JECARN CCOc1ccc(NC(=O)[C@H]2C=C([O-])NC(N3CCN(c4ccc(OC)cc4)CC3)=[NH+]2)cc1 ZINC000008758191 554659986 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CCCN1C(=O)/C(=C/c2c(N3CCC(C(N)=O)CC3)nc3ccc(C)cn3c2=O)SC1=S ZINC000016733739 556155708 /nfs/dbraw/zinc/15/57/08/556155708.db2.gz DRYIHOUXWKCUAH-WJDWOHSUSA-N 0 0 471.608 2.316 50 10 JECARN CCOC(=O)C1=C(C)N=c2s/c(=C/c3c(C)nn(C)c3C)c(=O)n2[C@H]1c1ccc(N(C)C)cc1 ZINC000008450831 569590989 /nfs/dbraw/zinc/59/09/89/569590989.db2.gz XMOQZMYDYWTCTR-IMEWXKHHSA-N 0 0 479.606 2.215 50 10 JECARN COc1ccc(N2CCN(CCNC(=O)N[C@@H]3CC(=O)N(c4cccc(F)c4)C3)CC2)cc1 ZINC000056925365 569592510 /nfs/dbraw/zinc/59/25/10/569592510.db2.gz ORBZWKFHGHFYBF-LJQANCHMSA-N 0 0 455.534 2.061 50 10 JECARN COc1ccc(N2CCN(Cc3nc4c(c(=O)n(C)c(=O)n4C)n3Cc3ccc(C)cc3)CC2)cc1 ZINC000057010884 569593735 /nfs/dbraw/zinc/59/37/35/569593735.db2.gz NBABQGCZEPIXGS-UHFFFAOYSA-N 0 0 488.592 2.121 50 10 JECARN CCCCCCn1c(CN2CCN(c3ccc(OC)cc3)CC2)nc2c1c(=O)n(C)c(=O)n2C ZINC000057010967 569593905 /nfs/dbraw/zinc/59/39/05/569593905.db2.gz IJOUSOKXPSAZPX-UHFFFAOYSA-N 0 0 468.602 2.345 50 10 JECARN COC(=O)c1sccc1NC(=O)C[C@H](C[NH+]1CCN(c2ccc(OC)cc2)CC1)C(=O)[O-] ZINC000061721940 569609272 /nfs/dbraw/zinc/60/92/72/569609272.db2.gz RPANICXRSQQMIA-OAHLLOKOSA-N 0 0 461.540 2.395 50 10 JECARN CCCCCn1c(=O)[nH]c2cc(C(=O)NCCN3CCN(c4ccc(OC)cc4)CC3)ccc2c1=O ZINC000063439858 569615085 /nfs/dbraw/zinc/61/50/85/569615085.db2.gz NKJUHSQWXITWMK-UHFFFAOYSA-N 0 0 493.608 2.441 50 10 JECARN COc1ccc(N2CCN(C(=O)CN3CCN(C(=O)Nc4ccc(Cl)cc4)CC3=O)CC2)cc1 ZINC000064606171 569622969 /nfs/dbraw/zinc/62/29/69/569622969.db2.gz XSVDPYXIEIBTIV-UHFFFAOYSA-N 0 0 485.972 2.374 50 10 JECARN Cc1ccc2nc(NCCCO)c(/C=C3/SC(=S)N(C[C@H]4CCCO4)C3=O)c(=O)n2c1 ZINC000033753031 569633714 /nfs/dbraw/zinc/63/37/14/569633714.db2.gz SSESJDVKDRUCQO-DWKHYPNZSA-N 0 0 460.581 2.177 50 10 JECARN COc1ccc(N2CCN(C(=O)Cn3c(=O)c(CCO)c(C)nc3-c3cccc(F)c3)CC2)cc1 ZINC000067316846 569686762 /nfs/dbraw/zinc/68/67/62/569686762.db2.gz NLFIQAYQKAQJGW-UHFFFAOYSA-N 0 0 480.540 2.250 50 10 JECARN CCn1c2nnc(CCC(=O)N3CCN(c4ccc(OC)cc4)CC3)n2c2ccsc2c1=O 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PDVMFWUQFTYFCU-UHFFFAOYSA-N 0 0 486.619 2.419 50 10 JECARN CN(Cc1ccc(N2CCOCC2)cc1)C(=O)CN1C(=O)N[C@](C)(CCc2ccccc2)C1=O ZINC000012640171 195069929 /nfs/dbraw/zinc/06/99/29/195069929.db2.gz AMZCJGATXGXGOE-AREMUKBSSA-N 0 0 464.566 2.425 50 10 JECARN CCOc1ccc(NC(=O)C(=O)NC[C@@H](c2ccc3c(c2)CCN3C)N2CCOCC2)cc1 ZINC000022733945 521046885 /nfs/dbraw/zinc/04/68/85/521046885.db2.gz DHDBBWNLJLMZLQ-QHCPKHFHSA-N 0 0 452.555 2.206 50 10 JECARN CCOc1ccc(NC(=O)C(=O)NC[C@H](c2ccc3c(c2)CCN3C)N2CCOCC2)cc1 ZINC000022733942 521048467 /nfs/dbraw/zinc/04/84/67/521048467.db2.gz DHDBBWNLJLMZLQ-HSZRJFAPSA-N 0 0 452.555 2.206 50 10 JECARN CCC[C@]1(C(=O)[O-])[NH2+][C@H](c2ccc(OC)cc2O)[C@H]2C(=O)N(c3ccc(OC)cc3)C(=O)[C@@H]21 ZINC000012469568 521303790 /nfs/dbraw/zinc/30/37/90/521303790.db2.gz RLSPUGROUIKIDX-SMOZNVCYSA-N 0 0 454.479 2.483 50 10 JECARN CCN1C(=O)c2cc(C(=O)NCc3ccc(N(C)C)cc3)nn2C[C@]1(C)C(=O)NC1CCCC1 ZINC000021877636 521537100 /nfs/dbraw/zinc/53/71/00/521537100.db2.gz KTMKPTFWJOSIEL-RUZDIDTESA-N 0 0 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JECARN CCCN1C(=O)/C(=C\c2c(N3CCC(C(N)=O)CC3)nc3ccccn3c2=O)SC1=S ZINC000033363251 521698326 /nfs/dbraw/zinc/69/83/26/521698326.db2.gz YADKAYJEISMJBZ-NTCAYCPXSA-N 0 0 457.581 2.007 50 10 JECARN CC[C@H](C)n1c(=O)c2ccccc2n(CC(=O)N2CCN(c3ccc(OC)cc3)CC2)c1=O ZINC000044840631 522069449 /nfs/dbraw/zinc/06/94/49/522069449.db2.gz XTVVFGHIXKTQIY-SFHVURJKSA-N 0 0 450.539 2.492 50 10 JECARN CC[C@@H](C)N1C(=O)/C(=C/c2c(NCCOCCO)nc3c(C)cccn3c2=O)SC1=S ZINC000002337248 522107652 /nfs/dbraw/zinc/10/76/52/522107652.db2.gz VIRAIWCERBYAEB-IZCBMXNHSA-N 0 0 462.597 2.423 50 10 JECARN COC(=O)c1ccc([C@@H]2C(C(=O)OC)=C(C)N=c3s/c(=C/c4ccc(N(C)C)cc4)c(=O)n32)cc1 ZINC000016711792 522163979 /nfs/dbraw/zinc/16/39/79/522163979.db2.gz YTPWHERXRHYSNC-VOSMRYOYSA-N 0 0 491.569 2.261 50 10 JECARN COC(=O)c1ccc([C@H]2C(C(=O)OC)=C(C)N=c3s/c(=C/c4ccc(N(C)C)cc4)c(=O)n32)cc1 ZINC000016711795 522171217 /nfs/dbraw/zinc/17/12/17/522171217.db2.gz YTPWHERXRHYSNC-FGGAIWKESA-N 0 0 491.569 2.261 50 10 JECARN COCCN1C(=O)/C(=C\c2c(=O)n3ccccc3nc2N2C[C@H](C)O[C@@H](C)C2)SC1=S ZINC000033668121 523786942 /nfs/dbraw/zinc/78/69/42/523786942.db2.gz LYIULJXBMPAPTM-UDKOXHGFSA-N 0 0 460.581 2.156 50 10 JECARN COc1ccc(N2CCN(C(=O)CCn3nc(C)c(S(=O)(=O)N4CCCC4)c3C)CC2)cc1 ZINC000008616569 524409854 /nfs/dbraw/zinc/40/98/54/524409854.db2.gz IPKKEYVKSKHINO-UHFFFAOYSA-N 0 0 475.615 2.032 50 10 JECARN COc1ccc(N2CCN(C(=O)CNc3cccc(S(=O)(=O)N4CCCC4)c3)CC2)cc1 ZINC000012517267 524410844 /nfs/dbraw/zinc/41/08/44/524410844.db2.gz ORDZINSXLDNSSA-UHFFFAOYSA-N 0 0 458.584 2.240 50 10 JECARN COc1ccc(S(=O)(=O)NC[C@@H](c2ccc3c(c2)CCN3C)N2CCOCC2)c(OC)c1 ZINC000022735725 525061835 /nfs/dbraw/zinc/06/18/35/525061835.db2.gz DMWJCTGLKAJGQN-NRFANRHFSA-N 0 0 461.584 2.048 50 10 JECARN Cc1cc(C(=O)CN2CCN(CC(=O)N3CCCC3)CC2)c(C)n1-c1ccc2c(c1)OCO2 ZINC000022799518 526207163 /nfs/dbraw/zinc/20/71/63/526207163.db2.gz JBWUCGRMXOXMJV-UHFFFAOYSA-N 0 0 452.555 2.246 50 10 JECARN Cc1ccc2nc(N3CCOCC3)c(/C=C3\SC(=S)N(C[C@H]4CCCO4)C3=O)c(=O)n2c1 ZINC000001154818 526253278 /nfs/dbraw/zinc/25/32/78/526253278.db2.gz ZLBSYGLDHNFFTF-QJISPJEISA-N 0 0 472.592 2.220 50 10 JECARN CCOC(=O)C1=C(C)N=c2s/c(=C/c3cnn(CC)c3C)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1 ZINC000000650145 553731342 /nfs/dbraw/zinc/73/13/42/553731342.db2.gz GFHGOVBFVRPIAC-WVWKGNOCSA-N 0 0 479.606 2.389 50 10 JECARN COc1c2c(cc3c1[C@@H](CNC=C1C(=O)[N-]C(=O)N(c4ccc(C)cc4)C1=O)[N+](C)(C)CC3)OCO2 ZINC000002106937 554047002 /nfs/dbraw/zinc/04/70/02/554047002.db2.gz CCIUEOWXVQICAQ-LJQANCHMSA-O 0 0 493.540 2.162 50 10 biogenic JECARN O=C1/C(=C/c2c(=O)n3ccccc3nc2NCCO)SC(=S)N1Cc1ccc2c(c1)OCO2 ZINC000002273073 554127935 /nfs/dbraw/zinc/12/79/35/554127935.db2.gz BZCOTERONJMWMG-YVLHZVERSA-N 0 0 482.543 2.229 50 10 JECARN CCOCCCN1C(=O)/C(=C/c2c(=O)n3cc(C)ccc3nc2N2CCN(C)CC2)SC1=S ZINC000002332067 554152060 /nfs/dbraw/zinc/15/20/60/554152060.db2.gz UKVJTZDGHKDAOA-JXAWBTAJSA-N 0 0 487.651 2.383 50 10 JECARN CCN(CC)c1ccc([C@H]2C(C(=O)OC)=C(C)N=c3s/c(=C\c4ccnn4CC)c(=O)n32)cc1 ZINC000002788453 554345215 /nfs/dbraw/zinc/34/52/15/554345215.db2.gz DLMNEMOEYQIMMJ-BARSGRSVSA-N 0 0 479.606 2.471 50 10 JECARN COc1cc(C=C2C(=O)NC(=S)NC2=O)cc(Br)c1OS(=O)(=O)c1ccccc1 ZINC000002830315 554367768 /nfs/dbraw/zinc/36/77/68/554367768.db2.gz KRVJRCYCXOGPHF-UHFFFAOYSA-N 0 0 497.348 2.140 50 10 JECARN O=C1/C(=C/c2c(=O)n3ccccc3nc2N2CCCCC2)SC(=S)N1[C@@H]1CCS(=O)(=O)C1 ZINC000002995606 554421295 /nfs/dbraw/zinc/42/12/95/554421295.db2.gz FEPUETDKRKKECF-IZCBMXNHSA-N 0 0 490.632 2.073 50 10 JECARN CCOC(=O)C1=C(CS(=O)(=O)c2ccc(F)c(C)c2)NC(=O)N[C@H]1c1ccc(O)c(O)c1 ZINC000006577976 554553617 /nfs/dbraw/zinc/55/36/17/554553617.db2.gz NPTIRTKTUKFTHJ-IBGZPJMESA-N 0 0 464.471 2.190 50 10 aggregator JECARN COCCCN1C(=O)/C(=C/c2c(=O)n3cc(C)ccc3nc2N2CCOCC2)SC1=S ZINC000008779053 554675975 /nfs/dbraw/zinc/67/59/75/554675975.db2.gz PBNWCHYEFCXTMP-VBKFSLOCSA-N 0 0 460.581 2.077 50 10 JECARN COc1ccc(/C=C2\SC(=S)N(CCCC(=O)NN3CCOCC3)C2=O)cc1OC ZINC000008819479 554704963 /nfs/dbraw/zinc/70/49/63/554704963.db2.gz ILITXSRNTGHUGU-LGMDPLHJSA-N 0 0 451.570 2.049 50 10 JECARN COc1ccc(N2CCN(C(=O)C[C@@H]3C(=O)NCCN3C(=O)c3ccc(Cl)cc3)CC2)cc1 ZINC000009096658 554895137 /nfs/dbraw/zinc/89/51/37/554895137.db2.gz RLDVSSMBQWFWDI-OAQYLSRUSA-N 0 0 470.957 2.028 50 10 JECARN Cc1cc(C(=O)COC(=O)[C@H]2C[C@H]2C)c(C)n1-c1cccc(S(=O)(=O)N2CCOCC2)c1 ZINC000009124903 554916511 /nfs/dbraw/zinc/91/65/11/554916511.db2.gz XKMOHALKAWXCCK-QRWLVFNGSA-N 0 0 460.552 2.497 50 10 JECARN COc1ccc(N2CCN(C(=O)CN3C(=O)C(=O)N(CCC4=CCCCC4)C3=O)CC2)cc1 ZINC000009125108 554917085 /nfs/dbraw/zinc/91/70/85/554917085.db2.gz HVGRMJVYLVBURA-UHFFFAOYSA-N 0 0 454.527 2.025 50 10 JECARN Cc1ccc(C)n1-c1ccc(C(=O)OCC(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1 ZINC000009130663 554930688 /nfs/dbraw/zinc/93/06/88/554930688.db2.gz IRHZIWMGAKIZKB-UHFFFAOYSA-N 0 0 455.536 2.257 50 10 JECARN Cc1cc(C(=O)COC(=O)c2n[nH]c(=O)c3ccccc32)c(C)n1-c1ccc(S(N)(=O)=O)cc1 ZINC000009253955 555029328 /nfs/dbraw/zinc/02/93/28/555029328.db2.gz WIHGHOVFEYZYSH-UHFFFAOYSA-N 0 0 480.502 2.018 50 10 JECARN CN(Cc1ccc(N2CCOCC2)cc1)C(=O)c1ccc(NC(=O)CSc2nnnn2C)cc1 ZINC000009477120 555257927 /nfs/dbraw/zinc/25/79/27/555257927.db2.gz BFHYRKKKWWFLHZ-UHFFFAOYSA-N 0 0 481.582 2.050 50 10 JECARN COc1ccc(N2CCN(C(=O)C3CCC(CNc4c(=O)c(=O)c4N4CCCC4)CC3)CC2)cc1 ZINC000009502846 555287712 /nfs/dbraw/zinc/28/77/12/555287712.db2.gz YDZVZGIVOAPBID-UHFFFAOYSA-N 0 0 480.609 2.459 50 10 JECARN COc1ccc(N2CCN(C(=O)c3cn(C)c4c3[nH]c(=O)n(Cc3ccccc3)c4=O)CC2)cc1 ZINC000009651361 555362595 /nfs/dbraw/zinc/36/25/95/555362595.db2.gz GHHMNMGNEYPNGR-UHFFFAOYSA-N 0 0 473.533 2.048 50 10 JECARN COCCNc1nc2c(C)cccn2c(=O)c1/C=C1\SC(=S)N(C[C@H]2CCCO2)C1=O ZINC000013427405 555400168 /nfs/dbraw/zinc/40/01/68/555400168.db2.gz NMBMSTRHMUTXCZ-VQCBNXJZSA-N 0 0 460.581 2.441 50 10 JECARN COc1ccc(N2CCN(C(=O)CSc3nnc(COc4ccccc4F)n3N)CC2)cc1 ZINC000009980487 555581057 /nfs/dbraw/zinc/58/10/57/555581057.db2.gz YRXHKNGQGCINHX-UHFFFAOYSA-N 0 0 472.546 2.160 50 10 JECARN COc1ccc(N2CCN(C(=O)CNC(=O)c3cc4c([nH]3)c(OC)ccc4OC)CC2)cc1 ZINC000013733620 555605045 /nfs/dbraw/zinc/60/50/45/555605045.db2.gz XTOVOBVUBSWSGL-UHFFFAOYSA-N 0 0 452.511 2.272 50 10 JECARN COc1ccc(N2CCN(C(=O)CN3CCCN(S(=O)(=O)c4ccc(C)cc4)CC3)CC2)cc1 ZINC000010056942 555607889 /nfs/dbraw/zinc/60/78/89/555607889.db2.gz RBSIBESGCQHYTI-UHFFFAOYSA-N 0 0 486.638 2.049 50 10 JECARN COc1ccc(S(=O)(=O)NCc2ccc(N3CCCC3)cc2)cc1C(=O)N1CCOCC1 ZINC000010113635 555627814 /nfs/dbraw/zinc/62/78/14/555627814.db2.gz UVSMOAJFOXVBIM-UHFFFAOYSA-N 0 0 459.568 2.246 50 10 JECARN O=C(c1ccc2c(c1NCCO)C(=O)c1ccccc1C2=O)N1CCN(c2ccccn2)CC1 ZINC000020108093 555642787 /nfs/dbraw/zinc/64/27/87/555642787.db2.gz KIRSTWMWJFHQHZ-UHFFFAOYSA-N 0 0 456.502 2.224 50 10 JECARN COc1ccc(/C=C2\SC(=S)N(CCCC(=O)N(C)[C@H]3CCS(=O)(=O)C3)C2=O)cc1 ZINC000010232927 555657955 /nfs/dbraw/zinc/65/79/55/555657955.db2.gz ICXKTODXZHFIEE-ZKMNFCBKSA-N 0 0 468.622 2.322 50 10 JECARN CCN(CC)c1ccc([C@H]2C(C(=O)OC)=C(C)N=c3s/c(=C/c4cnn(C)c4C)c(=O)n32)cc1 ZINC000013959706 555662405 /nfs/dbraw/zinc/66/24/05/555662405.db2.gz GZSLRTQDSCXHIR-IMEWXKHHSA-N 0 0 479.606 2.296 50 10 JECARN COC(=O)CC1=NN(c2nc3ccccc3s2)C(=O)C1=C(C)NCCCN1CCOCC1 ZINC000020287330 555755710 /nfs/dbraw/zinc/75/57/10/555755710.db2.gz QEGFTQYOBNMBIT-HKWRFOASSA-N 0 0 457.556 2.148 50 10 JECARN O=C(COC(=O)c1ccc(-n2cnnn2)cc1)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O ZINC000015279732 555893434 /nfs/dbraw/zinc/89/34/34/555893434.db2.gz WSFNCOXCGQQLAY-UHFFFAOYSA-N 0 0 453.414 2.233 50 10 JECARN CCOc1cc(C(=O)N(C)Cc2ccc(N3CCOCC3)cc2)ccc1OCC(=O)N1CCOCC1 ZINC000012532949 556004335 /nfs/dbraw/zinc/00/43/35/556004335.db2.gz HUMVDBUQOAZGOT-UHFFFAOYSA-N 0 0 497.592 2.432 50 10 JECARN CN(Cc1ccc(N2CCOCC2)cc1)C(=O)c1cccc(S(=O)(=O)NC[C@@H]2CCCO2)c1 ZINC000012533820 556005799 /nfs/dbraw/zinc/00/57/99/556005799.db2.gz BQTZIOOEAGSXKR-QFIPXVFZSA-N 0 0 473.595 2.253 50 10 JECARN COc1ccc(N2CCN(C(=O)CN3C(=O)N[C@@](C)(c4ccc5c(c4)CCC5)C3=O)CC2)cc1 ZINC000012558370 556047828 /nfs/dbraw/zinc/04/78/28/556047828.db2.gz DBZQJYCVTSNQOR-SANMLTNESA-N 0 0 462.550 2.300 50 10 JECARN CCCCn1c(SCC(=O)c2cc(C)n(-c3ccc(S(N)(=O)=O)cc3)c2C)n[nH]c1=O ZINC000024902154 556162843 /nfs/dbraw/zinc/16/28/43/556162843.db2.gz HPCMJGCMGWTMKT-UHFFFAOYSA-N 0 0 463.585 2.401 50 10 JECARN COc1ccc(N2CCN([C@H](CNC(=O)C(=O)NCc3ccccc3)c3cccnc3)CC2)cc1 ZINC000016953844 556184770 /nfs/dbraw/zinc/18/47/70/556184770.db2.gz DTXGZQUMOZTVQP-RUZDIDTESA-N 0 0 473.577 2.386 50 10 JECARN COc1ccc(N2CCN(CCNC(=O)N[C@H]3CC(=O)N(c4cccc(F)c4)C3)CC2)cc1 ZINC000056925366 569592458 /nfs/dbraw/zinc/59/24/58/569592458.db2.gz ORBZWKFHGHFYBF-IBGZPJMESA-N 0 0 455.534 2.061 50 10 JECARN COC(=O)C1C(CN2CCN(c3ccc(OC)cc3)CC2)=NC(=O)N[C@@H]1c1cccc(OC)c1 ZINC000057414631 569600002 /nfs/dbraw/zinc/60/00/02/569600002.db2.gz BDGZHTFTFQLETJ-HSZRJFAPSA-N 0 0 466.538 2.307 50 10 JECARN COc1ccc(N2CCN(C(=O)Cn3c(=O)c(CCO)c(C)nc3-c3ccc(F)cc3)CC2)cc1 ZINC000067301042 569686502 /nfs/dbraw/zinc/68/65/02/569686502.db2.gz DDMVFVRKNFJANE-UHFFFAOYSA-N 0 0 480.540 2.250 50 10 JECARN Cc1cc(C(=O)CN2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)c(C)n1-c1ccccn1 ZINC000035388064 569686938 /nfs/dbraw/zinc/68/69/38/569686938.db2.gz MKMKWIXHAUMOPH-UHFFFAOYSA-N 0 0 496.589 2.450 50 10 JECARN COc1ccc(N2CCN(C(=O)Cn3cc(OCc4ccccc4)c(=O)cc3CO)CC2)cc1 ZINC000071281558 569696111 /nfs/dbraw/zinc/69/61/11/569696111.db2.gz SPQHQFJAVZHDCM-UHFFFAOYSA-N 0 0 463.534 2.277 50 10 JECARN COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCc3ccc(N4CCOCC4)cc3)C2)cc1 ZINC000072441787 569704248 /nfs/dbraw/zinc/70/42/48/569704248.db2.gz MYFIGSKXMFLVQQ-FQEVSTJZSA-N 0 0 473.595 2.249 50 10 JECARN COc1ccccc1[C@@H]1CC(c2cccn2C)=NN1C(=O)CN(CCN1CCOCC1)C(=O)C1CC1 ZINC000035962982 569737821 /nfs/dbraw/zinc/73/78/21/569737821.db2.gz JJXRYDXVXSZTNP-DEOSSOPVSA-N 0 0 493.608 2.282 50 10 JECARN 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