smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(N2CCN(c3ccc(OC)cc3N)CC2)cc1 ZINC000256053674 398427075 /nfs/dbraw/zinc/42/70/75/398427075.db2.gz SIZRRLNOJACMFW-UHFFFAOYSA-N 0 0 313.401 2.613 40 10 DFCBRN CC1(C)[C@@]2(C)CC[C@]1(C(=O)Nc1ccccc1F)C(=O)C2=O ZINC000004727486 181143205 /nfs/dbraw/zinc/14/32/05/181143205.db2.gz WDUBINIZIFFXQN-DLBZAZTESA-N 0 0 303.333 2.729 40 10 DFCBRN CC(=O)N1C(=O)/C(=C\c2ccc(N(C)C)cc2)SC1=S ZINC000005606144 181262873 /nfs/dbraw/zinc/26/28/73/181262873.db2.gz QQSCTSLCAXXRNG-XYOKQWHBSA-N 0 0 306.412 2.500 40 10 DFCBRN Cc1nc2ccc(NC[C@H]3SC(=S)NC3=O)cc2s1 ZINC000005740687 181279166 /nfs/dbraw/zinc/27/91/66/181279166.db2.gz MZJYFQGKKUFLHM-SNVBAGLBSA-N 0 0 309.441 2.533 40 10 DFCBRN Cn1ccnc1-c1nccnc1[C@@H]1CCCN(c2ccccn2)C1 ZINC000257218598 202953957 /nfs/dbraw/zinc/95/39/57/202953957.db2.gz DDTIGOXCVLKGKH-CQSZACIVSA-N 0 0 320.400 2.656 40 10 DFCBRN CCN1C(=O)/C(=C/c2cc(C)n(CCOC)c2C)SC1=S ZINC000409126976 257222553 /nfs/dbraw/zinc/22/25/53/257222553.db2.gz OTTRPQJKQFCZLG-LCYFTJDESA-N 0 0 324.471 2.972 40 10 DFCBRN COC(=O)C1=C(C)NC(=O)/C1=C\c1ccccc1C(F)(F)F ZINC000408973528 257224854 /nfs/dbraw/zinc/22/48/54/257224854.db2.gz BJQJXTWIWVAZGP-YFHOEESVSA-N 0 0 311.259 2.666 40 10 DFCBRN CC(C)Oc1cccc(/C=C2/C(=O)NN(c3ccccc3)C2=O)c1 ZINC000409408089 262509747 /nfs/dbraw/zinc/50/97/47/262509747.db2.gz PDSYBIQUQQPBGV-ATVHPVEESA-N 0 0 322.364 2.935 40 10 DFCBRN COc1ccc([C@H]2COc3c(ccc(O)c3O)C2)cc1OC ZINC000000025401 425530040 /nfs/dbraw/zinc/53/00/40/425530040.db2.gz WGXHTRSZNNBRAN-GFCCVEGCSA-N 0 0 302.326 2.834 40 10 DFCBRN CC1=NN(C(=O)Cc2ccccc2)C(=O)/C1=C/c1ccc(O)cc1 ZINC000104299063 425963234 /nfs/dbraw/zinc/96/32/34/425963234.db2.gz DMXHTPQLIBXFEJ-GZTJUZNOSA-N 0 0 320.348 2.763 40 10 DFCBRN O=C1/C(=C/c2cccc([N+](=O)[O-])c2)SC(=S)N1C1CC1 ZINC000016939512 182065322 /nfs/dbraw/zinc/06/53/22/182065322.db2.gz XZPDBQCMRBOOJR-XFFZJAGNSA-N 0 0 306.368 2.958 40 10 DFCBRN COc1cc(/C=C2/SC(=S)N(C3CC3)C2=O)ccc1O ZINC000017109129 182075271 /nfs/dbraw/zinc/07/52/71/182075271.db2.gz ZMVJHVZHFQCZHQ-KPKJPENVSA-N 0 0 307.396 2.764 40 10 DFCBRN COc1ccc2c(ccn2CC(=O)NCc2ccccc2O)c1 ZINC000083970180 542504584 /nfs/dbraw/zinc/50/45/84/542504584.db2.gz VFJHZULBTBQQJT-UHFFFAOYSA-N 0 0 310.353 2.672 40 10 DFCBRN CC1=NN(c2ccc(Br)cc2C)C(=O)/C1=C\N(C)C ZINC000408527438 257230187 /nfs/dbraw/zinc/23/01/87/257230187.db2.gz DMWXLKRGORZCMF-WQLSENKSSA-N 0 0 322.206 2.926 40 10 DFCBRN CC(=O)NC1=NC(=O)/C(=C/c2ccc(OC(C)C)cc2)S1 ZINC000408533565 257230263 /nfs/dbraw/zinc/23/02/63/257230263.db2.gz ZACHXLFKEVDAAM-JYRVWZFOSA-N 0 0 304.371 2.580 40 10 DFCBRN Cc1c(C)c(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1O ZINC000026786633 425812518 /nfs/dbraw/zinc/81/25/18/425812518.db2.gz MIAPIVRRIZLQSL-UHFFFAOYSA-N 0 0 322.342 2.718 40 10 DFCBRN CN(C)c1ccc(/C=C2/NC(=O)N(c3ccccc3)C2=O)cc1 ZINC000034914677 425842771 /nfs/dbraw/zinc/84/27/71/425842771.db2.gz NBLXMZPDWXPMLY-FOWTUZBSSA-N 0 0 307.353 2.850 40 10 DFCBRN COC(=O)c1ccc(C)c(NC(=S)NCc2ccccn2)c1 ZINC000225329348 426598175 /nfs/dbraw/zinc/59/81/75/426598175.db2.gz GPRVHEZZSOBHKA-UHFFFAOYSA-N 0 0 315.398 2.663 40 10 DFCBRN CN(C)c1ccc(CNCc2cc(C(F)(F)F)n(C)n2)cc1 ZINC000256051594 427304005 /nfs/dbraw/zinc/30/40/05/427304005.db2.gz JTXXTFSOCSONHN-UHFFFAOYSA-N 0 0 312.339 2.795 40 10 DFCBRN CN(C)c1ccc(CNCc2ccn(CC(F)(F)F)n2)cc1 ZINC000256053177 427304073 /nfs/dbraw/zinc/30/40/73/427304073.db2.gz QJIBYRBDOABSPE-UHFFFAOYSA-N 0 0 312.339 2.801 40 10 DFCBRN CCCN1C(=O)/C(=C2\C(=O)Nc3ccccc32)SC1=S ZINC000002306392 276003713 /nfs/dbraw/zinc/00/37/13/276003713.db2.gz QPAIYKXQBKFTOB-ZHACJKMWSA-N 0 0 304.396 2.620 40 10 DFCBRN CCn1c(/C=C/c2ccc(O)c(O)c2)nc2ccccc2c1=O ZINC000004950965 181178158 /nfs/dbraw/zinc/17/81/58/181178158.db2.gz BYMVWAQXDKUGPP-CSKARUKUSA-N 0 0 308.337 2.998 40 10 DFCBRN Cc1nc2ccc(NC[C@@H]3SC(=S)NC3=O)cc2s1 ZINC000005740688 181278961 /nfs/dbraw/zinc/27/89/61/181278961.db2.gz MZJYFQGKKUFLHM-JTQLQIEISA-N 0 0 309.441 2.533 40 10 DFCBRN COCc1ccc([C@H]2CCCN2C(=O)c2cccc(O)c2O)o1 ZINC000193166266 201001907 /nfs/dbraw/zinc/00/19/07/201001907.db2.gz YZTWRJRSUISICM-CYBMUJFWSA-N 0 0 317.341 2.815 40 10 DFCBRN CCOCCCNC(C)=C1C(=O)N(c2ccc(F)cc2)N=C1C ZINC000017054926 182072842 /nfs/dbraw/zinc/07/28/42/182072842.db2.gz CNWIPPLTKHBQLF-VBKFSLOCSA-N 0 0 319.380 2.838 40 10 DFCBRN CCCN1C(=O)N/C(=C/c2cc(C)n(-c3cccnc3)c2C)C1=O ZINC000409243966 257220354 /nfs/dbraw/zinc/22/03/54/257220354.db2.gz ZUBKRYFURPAHAF-MHWRWJLKSA-N 0 0 324.384 2.792 40 10 DFCBRN Cc1ccc(C)n1N1C(=O)/C(=C\c2ccc[nH]2)SC1=S ZINC000409206393 257220671 /nfs/dbraw/zinc/22/06/71/257220671.db2.gz NTQHZPSEHNTVRZ-XYOKQWHBSA-N 0 0 303.412 2.970 40 10 DFCBRN CCCN1C(=O)/C(=C\c2ccc(OC)cc2)C(C(=O)OC)=C1C ZINC000409205196 257220828 /nfs/dbraw/zinc/22/08/28/257220828.db2.gz GKWXUXANMXMZCZ-PTNGSMBKSA-N 0 0 315.369 2.778 40 10 DFCBRN COc1ccc(C=C2C(=O)OC3(CCCCC3)OC2=O)cc1 ZINC000058865678 425898285 /nfs/dbraw/zinc/89/82/85/425898285.db2.gz CWZYOKOTXSCEKJ-UHFFFAOYSA-N 0 0 302.326 2.839 40 10 DFCBRN Cc1cc(C(=O)/N=c2/sccn2C)c(C)n1-c1ccccn1 ZINC000102782184 425928266 /nfs/dbraw/zinc/92/82/66/425928266.db2.gz GKJYPYJJZXXOSY-FBMGVBCBSA-N 0 0 312.398 2.630 40 10 DFCBRN COc1ccc([C@H]2COc3cc(O)c(O)cc3C2)cc1OC ZINC000000003732 425530602 /nfs/dbraw/zinc/53/06/02/425530602.db2.gz HVFDPAQZZZVGNB-GFCCVEGCSA-N 0 0 302.326 2.834 40 10 DFCBRN CCOc1ccccc1/C=C1\C(=O)NN(c2ccccc2)C1=O ZINC000000051731 425530984 /nfs/dbraw/zinc/53/09/84/425530984.db2.gz FVRFBORUGTURCP-NTCAYCPXSA-N 0 0 308.337 2.547 40 10 DFCBRN COc1ccc(/C=C2/C(=O)NN(c3ccc(C)c(C)c3)C2=O)cc1 ZINC000032109767 425838191 /nfs/dbraw/zinc/83/81/91/425838191.db2.gz WQMDZIPJUZAZBC-BOPFTXTBSA-N 0 0 322.364 2.773 40 10 DFCBRN COc1ccc(OCc2noc(Cc3ccc(N)cc3)n2)cc1 ZINC000226104645 426618385 /nfs/dbraw/zinc/61/83/85/426618385.db2.gz JTMHCKQYXMIGFY-UHFFFAOYSA-N 0 0 311.341 2.830 40 10 DFCBRN Oc1ccc([C@H]2Nc3cc(Cl)ccc3C3=NCCN32)cc1O ZINC000012188536 280452470 /nfs/dbraw/zinc/45/24/70/280452470.db2.gz XJSPUMVDUSENAF-HNNXBMFYSA-N 0 0 315.760 2.938 40 10 DFCBRN O=C([O-])C[C@@H]1Cc2c3ccccc3[nH]c2[C@@H](c2ccccc2O)[NH2+]1 ZINC000096306139 337381255 /nfs/dbraw/zinc/38/12/55/337381255.db2.gz NUACYGSJLNVLQB-BBATYDOGSA-N 0 0 322.364 2.952 40 10 DFCBRN Nc1ccc(N)c(NN=C2C=C([N+](=O)[O-])C=C([N+](=O)[O-])C2=O)c1 ZINC000004552172 181124142 /nfs/dbraw/zinc/12/41/42/181124142.db2.gz VSIXCCRHYBCADM-FOCLMDBBSA-N 0 0 318.249 2.788 40 10 DFCBRN O=c1oc2c(O)cc(O)cc2c2oc3cc(O)c(O)cc3c21 ZINC000014726551 285228079 /nfs/dbraw/zinc/22/80/79/285228079.db2.gz OBEHELRBTWMPHI-UHFFFAOYSA-N 0 0 300.222 2.515 40 10 biogenic,in-vitro DFCBRN CCCN1C(=O)N/C(=C/c2ccc(N3CCCC3)cc2F)C1=O ZINC000409231582 257220650 /nfs/dbraw/zinc/22/06/50/257220650.db2.gz KAXKOBJTQODJQD-XNTDXEJSSA-N 0 0 317.364 2.729 40 10 DFCBRN O=C(NC1=NC(=O)/C(=C/c2ccc(O)cc2)S1)c1ccccc1 ZINC000409129760 257222542 /nfs/dbraw/zinc/22/25/42/257222542.db2.gz MDHJRUIPBXCRPA-UVTDQMKNSA-N 0 0 324.361 2.793 40 10 DFCBRN CCOC(=O)c1cccc2c1N[C@@H](C(=O)OCC)[C@H]1CC=C[C@@H]21 ZINC000058850761 425898305 /nfs/dbraw/zinc/89/83/05/425898305.db2.gz LRHPNEQACCEDEU-DETPVDSQSA-N 0 0 315.369 2.880 40 10 DFCBRN COC(=O)CCN1C(=O)/C(=C/c2cccs2)SC1=S ZINC000001217625 425576407 /nfs/dbraw/zinc/57/64/07/425576407.db2.gz HGBNVLUDGOAIOY-CLFYSBASSA-N 0 0 313.425 2.512 40 10 DFCBRN COc1cccc(C(=O)NCc2ccc(N(C)C)cc2)c1OC ZINC000015134403 425779610 /nfs/dbraw/zinc/77/96/10/425779610.db2.gz PDSPQKZFTPFTKG-UHFFFAOYSA-N 0 0 314.385 2.700 40 10 DFCBRN CCc1ccc(/C=C2\SC(=S)N(CC(=O)OC)C2=O)cc1 ZINC000033326907 425841832 /nfs/dbraw/zinc/84/18/32/425841832.db2.gz VLWXGSAHRMKYMJ-WQLSENKSSA-N 0 0 321.423 2.623 40 10 DFCBRN CC1=NN(C(=O)c2ccccc2O)C(=O)/C1=C/c1ccccc1O ZINC000100807888 426483223 /nfs/dbraw/zinc/48/32/23/426483223.db2.gz POUVHVLYRAMAON-GXDHUFHOSA-N 0 0 322.320 2.540 40 10 DFCBRN Cn1ccnc1-c1nccnc1[C@H]1CCCN(c2ccccn2)C1 ZINC000257218597 427312151 /nfs/dbraw/zinc/31/21/51/427312151.db2.gz DDTIGOXCVLKGKH-AWEZNQCLSA-N 0 0 320.400 2.656 40 10 DFCBRN CCOC(=O)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](C(=O)OCC)N2 ZINC000004003762 279636056 /nfs/dbraw/zinc/63/60/56/279636056.db2.gz FJJLPVNOCGEDMO-DVOMOZLQSA-N 0 0 315.369 2.880 40 10 DFCBRN COC(=O)C1=C(C)N(C(C)C)C(=O)/C1=C\c1ccccc1F ZINC000006202305 398353286 /nfs/dbraw/zinc/35/32/86/398353286.db2.gz SVBLSJUHVVKZDK-LCYFTJDESA-N 0 0 303.333 2.907 40 10 DFCBRN CC(C)CN1C(=O)[C@@H](Cc2ccc3c(c2)OCO3)SC1=S ZINC000006326162 398354221 /nfs/dbraw/zinc/35/42/21/398354221.db2.gz UXWSJKIOFRWSTA-CYBMUJFWSA-N 0 0 323.439 2.843 40 10 DFCBRN COc1ccc(S(=O)(=O)Nc2cc(C)c(O)c(C)c2)cc1 ZINC000003471592 181024564 /nfs/dbraw/zinc/02/45/64/181024564.db2.gz XEBOBGBYXUHGBP-UHFFFAOYSA-N 0 0 307.371 2.818 40 10 DFCBRN CNC=C1C(=O)N(c2ccc(Br)cc2C)N=C1C ZINC000206919391 399201664 /nfs/dbraw/zinc/20/16/64/399201664.db2.gz XJAUPRIOSTYPNW-XFFZJAGNSA-N 0 0 308.179 2.583 40 10 DFCBRN CCN1C(=O)S/C(=C\c2ccc(N3CCOCC3)cc2)C1=O ZINC000409108067 257222889 /nfs/dbraw/zinc/22/28/89/257222889.db2.gz RRESDMZUQYZJAY-KAMYIIQDSA-N 0 0 318.398 2.579 40 10 DFCBRN CCCOc1ccc(/C=C2\SC(NC(C)=O)=NC2=O)cc1 ZINC000409024140 257224263 /nfs/dbraw/zinc/22/42/63/257224263.db2.gz AAWVIDCCDNOHSB-LCYFTJDESA-N 0 0 304.371 2.582 40 10 DFCBRN CC1=NN(C(=O)c2ccccc2)C(=O)/C1=C/c1ccc(O)cc1 ZINC000408946653 257225212 /nfs/dbraw/zinc/22/52/12/257225212.db2.gz ZAVDGIJGIWZTBU-LFIBNONCSA-N 0 0 306.321 2.834 40 10 DFCBRN COc1ccc(-n2cccc2C=C2SC(=S)NC2=O)cc1 ZINC000408954257 257225586 /nfs/dbraw/zinc/22/55/86/257225586.db2.gz SETUQZAGZHFIJL-UKTHLTGXSA-N 0 0 316.407 2.975 40 10 DFCBRN COc1ccccc1/C=C1/C(=O)NN(c2ccc(C)c(C)c2)C1=O ZINC000014923087 425776955 /nfs/dbraw/zinc/77/69/55/425776955.db2.gz KHDRSVJXQZYRQG-WJDWOHSUSA-N 0 0 322.364 2.773 40 10 DFCBRN CC(NC(C)(C)C)=C1C(C)=NN(c2ccc([N+](=O)[O-])cc2)C1=O ZINC000112109337 426064597 /nfs/dbraw/zinc/06/45/97/426064597.db2.gz HHUXBMKCOCGEGZ-UVTDQMKNSA-N 0 0 316.361 2.979 40 10 DFCBRN S=C(NCc1ccc(N2CCCC2)cc1)Nc1cnccn1 ZINC000223951696 275062512 /nfs/dbraw/zinc/06/25/12/275062512.db2.gz ZFXQVEHAGKBKSX-UHFFFAOYSA-N 0 0 313.430 2.563 40 10 DFCBRN CC1(C)OC(=O)C(=Cc2ccccc2Br)C(=O)O1 ZINC000001624806 276155180 /nfs/dbraw/zinc/15/51/80/276155180.db2.gz LKCHCANJDBNJDY-UHFFFAOYSA-N 0 0 311.131 2.669 40 10 DFCBRN CC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)C1=CNC(C)(C)C ZINC000102882467 276186751 /nfs/dbraw/zinc/18/67/51/276186751.db2.gz GKQAWNSDYQUYKZ-UKTHLTGXSA-N 0 0 302.334 2.589 40 10 DFCBRN CN(C)c1ccc(/C=C2\NC(=O)N(c3ccccc3)C2=O)cc1 ZINC000005333950 276881441 /nfs/dbraw/zinc/88/14/41/276881441.db2.gz NBLXMZPDWXPMLY-VBKFSLOCSA-N 0 0 307.353 2.850 40 10 DFCBRN CC1(C)C(=O)C(=O)C(Br)(Br)C1(C)C ZINC000005482132 280866939 /nfs/dbraw/zinc/86/69/39/280866939.db2.gz ZTNWVHNSPAPQKU-UHFFFAOYSA-N 0 0 312.001 2.677 40 10 DFCBRN Cc1ccc2cc(C=C3SC(=S)NC3=O)c(=O)[nH]c2c1 ZINC000011330421 281138391 /nfs/dbraw/zinc/13/83/91/281138391.db2.gz QZAPCEXAPTYQID-IZZDOVSWSA-N 0 0 302.380 2.738 40 10 DFCBRN CC(C=C1SC(NCCCO)=NC1=O)=Cc1ccccc1 ZINC000256055273 563788850 /nfs/dbraw/zinc/78/88/50/563788850.db2.gz AEQPMGDTQCSPNF-CIRQKMMASA-N 0 0 302.399 2.575 40 10 DFCBRN O=C(/C=C/c1ccc(O)c(O)c1)NCCc1c[nH]c2ccccc12 ZINC000043079264 398612259 /nfs/dbraw/zinc/61/22/59/398612259.db2.gz LNKPAQNDSCOUPS-SOFGYWHQSA-N 0 0 322.364 2.951 40 10 DFCBRN CCOc1ccccc1/C=C1\C(=O)N(CC)C(C)=C1C(=O)OC ZINC000059435695 184138394 /nfs/dbraw/zinc/13/83/94/184138394.db2.gz ILXATIAUEYZOKG-KAMYIIQDSA-N 0 0 315.369 2.778 40 10 DFCBRN Cc1ccc(/C=C2\C(=O)N(C)C(=O)N(c3ccccc3)C2=O)o1 ZINC000059138883 257217106 /nfs/dbraw/zinc/21/71/06/257217106.db2.gz RVWBXIMCIJHIPZ-GXDHUFHOSA-N 0 0 310.309 2.597 40 10 DFCBRN CCN1C(=O)/C(=C/c2cc3c(cc2C)OCCO3)SC1=S ZINC000409006010 257224898 /nfs/dbraw/zinc/22/48/98/257224898.db2.gz IFAJTCSUPOFQHI-JYRVWZFOSA-N 0 0 321.423 2.987 40 10 DFCBRN S=C(NCc1ccc(N2CCCC2)cc1)Nc1ncccn1 ZINC000225957022 542888549 /nfs/dbraw/zinc/88/85/49/542888549.db2.gz SVGFOKKKYPUHKG-UHFFFAOYSA-N 0 0 313.430 2.563 40 10 DFCBRN Nc1ccc(CN(c2ccccc2)[C@@H]2C=CS(=O)(=O)C2)cc1 ZINC000575420104 543451853 /nfs/dbraw/zinc/45/18/53/543451853.db2.gz FTJGURIEANNZGQ-QGZVFWFLSA-N 0 0 314.410 2.586 40 10 DFCBRN COc1cc2c(cc1O)CN1Cc3c(O)c(OC)ccc3[C@H]2C1 ZINC000031689676 286257291 /nfs/dbraw/zinc/25/72/91/286257291.db2.gz VKWAFQPQEREZAB-CYBMUJFWSA-N 0 0 313.353 2.576 40 10 DFCBRN Cc1ccc(O)c(/C=C2\C(=O)NN(c3ccc(C)c(C)c3)C2=O)c1 ZINC000000452823 425561501 /nfs/dbraw/zinc/56/15/01/425561501.db2.gz YJCMGQYNZXRELQ-MHWRWJLKSA-N 0 0 322.364 2.779 40 10 DFCBRN Cc1ccc(NC(=O)CCN2C(=O)[C@H](C)SC2=S)cc1 ZINC000011635892 425711038 /nfs/dbraw/zinc/71/10/38/425711038.db2.gz YYKJEVHMMOBTEH-JTQLQIEISA-N 0 0 308.428 2.572 40 10 DFCBRN CCOC(=O)c1cccc(NC(=S)NCc2ccccn2)c1 ZINC000033876262 425842290 /nfs/dbraw/zinc/84/22/90/425842290.db2.gz YRSIFAWDIHSMEZ-UHFFFAOYSA-N 0 0 315.398 2.745 40 10 DFCBRN COCCCNC=C1C(=O)N(c2ccc(Cl)cc2)N=C1C ZINC000100031666 426480779 /nfs/dbraw/zinc/48/07/79/426480779.db2.gz GVQMBOAQWREQGN-GXDHUFHOSA-N 0 0 307.781 2.573 40 10 DFCBRN Cc1[nH]c2ccccc2c1/C=C1/C(=O)NN(c2ccccc2)C1=O ZINC000409399834 428675300 /nfs/dbraw/zinc/67/53/00/428675300.db2.gz NKOKCWPQBAIDRF-WJDWOHSUSA-N 0 0 317.348 2.938 40 10 DFCBRN O=C1OC2(CCCCC2)OC(=O)C1=Cc1ccc([N+](=O)[O-])s1 ZINC000001868635 280305804 /nfs/dbraw/zinc/30/58/04/280305804.db2.gz NHLBNSALEQVPPQ-UHFFFAOYSA-N 0 0 323.326 2.800 40 10 DFCBRN Cc1nn(C(N)=S)c(C)c1/N=N\c1ccccc1[N+](=O)[O-] ZINC000016928704 302731894 /nfs/dbraw/zinc/73/18/94/302731894.db2.gz STEDZTLOLLIYTB-PFONDFGASA-N 0 0 304.335 2.915 40 10 DFCBRN NC1=NC(=O)C(=NNc2ccccc2Br)C(N)=N1 ZINC000017749344 331575485 /nfs/dbraw/zinc/57/54/85/331575485.db2.gz KMPLDUKUKWVISZ-MSUUIHNZSA-N 0 0 309.127 2.525 40 10 DFCBRN Cc1ccc(S(=O)(=O)N(C)Cc2ccc(N(C)C)cc2)cc1 ZINC000007146304 542417790 /nfs/dbraw/zinc/41/77/90/542417790.db2.gz ZVNXUHMCUUUSHA-UHFFFAOYSA-N 0 0 318.442 2.882 40 10 DFCBRN CCCN1C(=O)N/C(=C/c2ccc(N3CCCC3)c(F)c2)C1=O ZINC000409242034 257220520 /nfs/dbraw/zinc/22/05/20/257220520.db2.gz PRQQUUNQPTXVFN-SDNWHVSQSA-N 0 0 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181168422 /nfs/dbraw/zinc/16/84/22/181168422.db2.gz LFMPMDRETAJZCQ-UHFFFAOYSA-N 0 0 324.332 2.980 40 10 DFCBRN COc1ccc(NC(=O)CCc2ccc(N)cc2)cc1OC ZINC000020186783 182195519 /nfs/dbraw/zinc/19/55/19/182195519.db2.gz CVUWXPDROLPZEO-UHFFFAOYSA-N 0 0 300.358 2.857 40 10 DFCBRN CN1C(=O)/C(=C/c2cc3ccccc3oc2=O)SC1=S ZINC000409344176 257220239 /nfs/dbraw/zinc/22/02/39/257220239.db2.gz GAWFRLLMKJMWJS-XFFZJAGNSA-N 0 0 303.364 2.624 40 10 DFCBRN Cc1cc(N(CCO)CCO)ccc1N=Nc1ccc(N)cc1 ZINC000299888814 543045008 /nfs/dbraw/zinc/04/50/08/543045008.db2.gz YSVKKVUAUKQDBY-UHFFFAOYSA-N 0 0 314.389 2.784 40 10 DFCBRN CS(C)=C1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O ZINC000255190062 286645825 /nfs/dbraw/zinc/64/58/25/286645825.db2.gz UTCXWMRQMVFIQE-UHFFFAOYSA-N 0 0 312.394 2.682 40 10 DFCBRN CN1C(=O)/C(=C/C=C/c2ccc([N+](=O)[O-])cc2)SC1=S ZINC000001207225 277005300 /nfs/dbraw/zinc/00/53/00/277005300.db2.gz YXWMOELCJSZQCF-ICKRUQPGSA-N 0 0 306.368 2.982 40 10 DFCBRN CC[C@H](C)NC(=O)[C@H](NC(=O)OC(C)(C)C)c1ccccc1O ZINC000585140345 398435994 /nfs/dbraw/zinc/43/59/94/398435994.db2.gz CNQQPNJGWYEBGE-SMDDNHRTSA-N 0 0 322.405 2.873 40 10 DFCBRN Cc1cccn2cc(-c3nnc(Cc4ccc(N)cc4)o3)nc12 ZINC000066089357 184388848 /nfs/dbraw/zinc/38/88/48/184388848.db2.gz WFJKLVKGQVIIBE-UHFFFAOYSA-N 0 0 305.341 2.866 40 10 DFCBRN CCN1C(=O)N/C(=C/c2ccc(N3CCCCC3)cc2C)C1=O ZINC000409235903 257220973 /nfs/dbraw/zinc/22/09/73/257220973.db2.gz CVTFSVJVUZHLAO-FOWTUZBSSA-N 0 0 313.401 2.898 40 10 DFCBRN COC(=O)C1=C(C)NC(=O)/C1=C\c1cccc(Cl)c1Cl ZINC000408768399 257226557 /nfs/dbraw/zinc/22/65/57/257226557.db2.gz IPCJTDAIXRSLFU-TWGQIWQCSA-N 0 0 312.152 2.954 40 10 DFCBRN CCN1C(=O)/C(=C/c2ccc(OC(C)=O)cc2)SC1=S ZINC000002965081 425607353 /nfs/dbraw/zinc/60/73/53/425607353.db2.gz GGPAHHAKQMVTOH-WQLSENKSSA-N 0 0 307.396 2.833 40 10 DFCBRN CCC(=O)N1C(=O)/C(=C/c2ccc(OC)cc2)SC1=S ZINC000003155194 425609840 /nfs/dbraw/zinc/60/98/40/425609840.db2.gz GPWXPBUTWWHAOP-FLIBITNWSA-N 0 0 307.396 2.833 40 10 DFCBRN Cn1nccc1/C=C1\C(=O)N(c2ccccc2)N=C1c1ccco1 ZINC000006827497 425629821 /nfs/dbraw/zinc/62/98/21/425629821.db2.gz USERWXKPBQFIBA-QINSGFPZSA-N 0 0 318.336 2.848 40 10 DFCBRN CC[C@@H]1SC(=S)N(CC(=O)Nc2ccc(C)cc2)C1=O ZINC000011635544 425710061 /nfs/dbraw/zinc/71/00/61/425710061.db2.gz CTOOALHBKPWZME-NSHDSACASA-N 0 0 308.428 2.572 40 10 DFCBRN COc1ccc(O)c(CNC(=O)CCC(=O)c2cccs2)c1 ZINC000078726285 426182932 /nfs/dbraw/zinc/18/29/32/426182932.db2.gz RGXADZXLAPISAT-UHFFFAOYSA-N 0 0 319.382 2.742 40 10 DFCBRN COc1cc(OC)cc(-c2noc(Cc3ccc(N)cc3)n2)c1 ZINC000226104579 426617371 /nfs/dbraw/zinc/61/73/71/426617371.db2.gz YJNNTEDWGALLHM-UHFFFAOYSA-N 0 0 311.341 2.927 40 10 DFCBRN Oc1ccc(Cl)cc1Nc1cc(C2CC2)nc(NC2CC2)n1 ZINC000329016819 427027994 /nfs/dbraw/zinc/02/79/94/427027994.db2.gz NHWWJBRTMLUCBW-UHFFFAOYSA-N 0 0 316.792 2.875 40 10 DFCBRN COC(=O)C1=C(C)N(Cc2ccco2)C(=O)/C1=C\c1ccco1 ZINC000007260494 398360693 /nfs/dbraw/zinc/36/06/93/398360693.db2.gz RPCZNPYAOQKZFA-ZROIWOOFSA-N 0 0 313.309 2.745 40 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2.839 40 10 DFCBRN CC(=O)Nc1cc(=O)n(-c2c(Cl)cc(Cl)cc2Cl)[nH]1 ZINC000003135918 425610449 /nfs/dbraw/zinc/61/04/49/425610449.db2.gz UQUSTYXIEAIUPS-UHFFFAOYSA-N 0 0 320.563 2.833 40 10 DFCBRN COc1ccc(Cl)cc1NC(=O)COc1ccc(N)cc1 ZINC000031896057 425836939 /nfs/dbraw/zinc/83/69/39/425836939.db2.gz NCLJCDBVSDARNQ-UHFFFAOYSA-N 0 0 306.749 2.948 40 10 DFCBRN Cc1ccc(/N=N\c2ccc(N)cc2C)c(S(N)(=O)=O)c1 ZINC000100134226 426481231 /nfs/dbraw/zinc/48/12/31/426481231.db2.gz UFCBDPKSFCONKF-ZCXUNETKSA-N 0 0 304.375 2.948 40 10 in-vitro DFCBRN CN(C)Cc1ccccc1C(=O)C(=O)c1ccccc1CN(C)C ZINC000090502413 185299541 /nfs/dbraw/zinc/29/95/41/185299541.db2.gz QYERLAOMDOKVDL-UHFFFAOYSA-N 0 0 324.424 2.875 40 10 DFCBRN COc1ccc(N2C[C@@H]3CN(C(=O)OC(C)(C)C)C[C@@H]3C2)cc1 ZINC000396186331 257103173 /nfs/dbraw/zinc/10/31/73/257103173.db2.gz XNSWNDAOSHMKCS-OKILXGFUSA-N 0 0 318.417 2.998 40 10 DFCBRN CCCN1C(=O)N/C(=C/c2cc(C)n(-c3ccccn3)c2C)C1=O ZINC000409242994 257219995 /nfs/dbraw/zinc/21/99/95/257219995.db2.gz UBUSAXFLTLHSHP-RVDMUPIBSA-N 0 0 324.384 2.792 40 10 DFCBRN Cc1nn(-c2ccc(C)c(C)c2)c(C)c1/C=C1/C(=O)NN=C1C ZINC000408999516 257224838 /nfs/dbraw/zinc/22/48/38/257224838.db2.gz LMIAIIMKAMXCCA-MFOYZWKCSA-N 0 0 308.385 2.995 40 10 DFCBRN COC(=O)C1=C(C)N(C(C)C)C(=O)/C1=C\c1ccc(OC)cc1 ZINC000408982227 257224910 /nfs/dbraw/zinc/22/49/10/257224910.db2.gz CVVGCXWJWQOPQE-GDNBJRDFSA-N 0 0 315.369 2.776 40 10 DFCBRN CCc1nnc(-c2ccc(C=C3SC(=S)NC3=O)o2)s1 ZINC000408720990 257228162 /nfs/dbraw/zinc/22/81/62/257228162.db2.gz HSSIQQNYRFJAQJ-VMPITWQZSA-N 0 0 323.424 2.849 40 10 DFCBRN C/C(NCC(C)C)=C1/C(C)=NN(c2ccc([N+](=O)[O-])cc2)C1=O ZINC000102114210 426488211 /nfs/dbraw/zinc/48/82/11/426488211.db2.gz NKHJAHOMJXOBDA-RVDMUPIBSA-N 0 0 316.361 2.837 40 10 DFCBRN O=C1c2ccccc2C(=O)c2c(N=NN3CCOCC3)cccc21 ZINC000252394523 427173790 /nfs/dbraw/zinc/17/37/90/427173790.db2.gz OGKVZFLEDVQPOV-UHFFFAOYSA-N 0 0 321.336 2.793 40 10 DFCBRN CC[C@H](C)NC(=O)[C@@H](NC(=O)OC(C)(C)C)c1ccccc1O ZINC000585140342 398435799 /nfs/dbraw/zinc/43/57/99/398435799.db2.gz CNQQPNJGWYEBGE-FZMZJTMJSA-N 0 0 322.405 2.873 40 10 DFCBRN COCc1ccc([C@@H]2CCCN2C(=O)c2cccc(O)c2O)o1 ZINC000193166252 201001789 /nfs/dbraw/zinc/00/17/89/201001789.db2.gz YZTWRJRSUISICM-ZDUSSCGKSA-N 0 0 317.341 2.815 40 10 DFCBRN O=C(Nc1cc(=O)n(-c2ccccc2)[nH]1)c1cccc(Cl)c1 ZINC000006829577 181396547 /nfs/dbraw/zinc/39/65/47/181396547.db2.gz CBFOQQRKCJBTRW-UHFFFAOYSA-N 0 0 313.744 2.820 40 10 DFCBRN O=C(NC1=NC(=O)/C(=C/c2ccccc2O)S1)c1ccccc1 ZINC000409125412 257222514 /nfs/dbraw/zinc/22/25/14/257222514.db2.gz FIKWQGSXERDZQN-UVTDQMKNSA-N 0 0 324.361 2.793 40 10 DFCBRN CCN(CC)c1ccc(/C=C2/C(=O)N(CC)C(=S)N2C)cc1 ZINC000409039623 257224214 /nfs/dbraw/zinc/22/42/14/257224214.db2.gz HEBDHKPSSMZRIR-QINSGFPZSA-N 0 0 317.458 2.953 40 10 DFCBRN COc1cc(Cl)c(C=C2SC(=S)NC2=O)cc1OC ZINC000408890881 257226009 /nfs/dbraw/zinc/22/60/09/257226009.db2.gz HVFVZJLUIXASOT-WMZJFQQLSA-N 0 0 315.803 2.846 40 10 DFCBRN CCCNC(C)=C1C(=O)N(c2ccc([N+](=O)[O-])cc2)N=C1C ZINC000102655833 425924900 /nfs/dbraw/zinc/92/49/00/425924900.db2.gz ZYVGDFNCLKVUHB-UVTDQMKNSA-N 0 0 302.334 2.591 40 10 DFCBRN CC1(C)OC(=O)C(=Cc2cccc(Br)c2)C(=O)O1 ZINC000001624805 425583366 /nfs/dbraw/zinc/58/33/66/425583366.db2.gz RWPXXYMENCKCAF-UHFFFAOYSA-N 0 0 311.131 2.669 40 10 DFCBRN COc1cc(/C=C2\SC(=S)N(C3CC3)C2=O)ccc1O ZINC000001567180 425583845 /nfs/dbraw/zinc/58/38/45/425583845.db2.gz ZMVJHVZHFQCZHQ-GHXNOFRVSA-N 0 0 307.396 2.764 40 10 DFCBRN Cc1cc(NC2CCN(c3ccc4c(c3)OCO4)CC2)no1 ZINC000072342077 426015646 /nfs/dbraw/zinc/01/56/46/426015646.db2.gz BCMCEKLCGCZUAE-UHFFFAOYSA-N 0 0 301.346 2.793 40 10 DFCBRN C[C@@H]1Cc2ccc3c(c2C(=O)C1)C(=O)c1cccc(O)c1C3=O ZINC000005886329 279014862 /nfs/dbraw/zinc/01/48/62/279014862.db2.gz ZAWXOCUFQSQDJS-SECBINFHSA-N 0 0 306.317 2.933 40 10 DFCBRN Cc1c2c(c(C)c3c1C(=O)c1cc4c(cc1C3=O)OCO4)OCO2 ZINC000005759657 280259947 /nfs/dbraw/zinc/25/99/47/280259947.db2.gz CMSHBECODOHEEG-UHFFFAOYSA-N 0 0 324.288 2.536 40 10 DFCBRN COC(=O)c1sc2nc(C(C)(C)C)cc(C(=O)OC)c2c1N ZINC000409439798 398696866 /nfs/dbraw/zinc/69/68/66/398696866.db2.gz INQBBKFQNRVDGQ-UHFFFAOYSA-N 0 0 322.386 2.749 40 10 DFCBRN CCOC(=O)c1ccc(/C=C2\SC(=S)N(C)C2=O)cc1 ZINC000005374668 181236054 /nfs/dbraw/zinc/23/60/54/181236054.db2.gz UECITZUIQXBKAP-FLIBITNWSA-N 0 0 307.396 2.694 40 10 DFCBRN CCN1C(=O)C(=Cc2cccc(Cl)c2)C(=O)N(CC)C1=S ZINC000005715887 181276516 /nfs/dbraw/zinc/27/65/16/181276516.db2.gz BGWBTRMSGMJITM-UHFFFAOYSA-N 0 0 322.817 2.719 40 10 DFCBRN Cc1ccc(NC(=O)CCN2C(=O)[C@@H](C)SC2=S)cc1 ZINC000011635893 181695808 /nfs/dbraw/zinc/69/58/08/181695808.db2.gz YYKJEVHMMOBTEH-SNVBAGLBSA-N 0 0 308.428 2.572 40 10 DFCBRN CC1=NN(C(=O)c2ccccc2O)C(=O)/C1=C\c1ccc(O)cc1 ZINC000017920329 182088464 /nfs/dbraw/zinc/08/84/64/182088464.db2.gz MZQWCAPKLLGVAL-GDNBJRDFSA-N 0 0 322.320 2.540 40 10 DFCBRN COc1ccc(N2C[C@H]3CN(C(=O)OC(C)(C)C)C[C@@H]3C2)cc1 ZINC000396186330 257103129 /nfs/dbraw/zinc/10/31/29/257103129.db2.gz XNSWNDAOSHMKCS-KBPBESRZSA-N 0 0 318.417 2.998 40 10 DFCBRN Nc1ccc(CN(c2ccccc2)[C@H]2C=CS(=O)(=O)C2)cc1 ZINC000575420103 543452063 /nfs/dbraw/zinc/45/20/63/543452063.db2.gz FTJGURIEANNZGQ-KRWDZBQOSA-N 0 0 314.410 2.586 40 10 DFCBRN Cc1cc(/C=C2\NC(=S)NC2=O)c(C)n1-c1cccc(F)c1 ZINC000002736045 425600285 /nfs/dbraw/zinc/60/02/85/425600285.db2.gz FTUSILATNJPQQR-AUWJEWJLSA-N 0 0 315.373 2.578 40 10 DFCBRN CCCOc1cccc(/C=C2/SC(NC(C)=O)=NC2=O)c1 ZINC000002817349 425603363 /nfs/dbraw/zinc/60/33/63/425603363.db2.gz SYSOKRWGDKYENE-UKTHLTGXSA-N 0 0 304.371 2.582 40 10 DFCBRN CC(=O)N(C(C)=O)c1c(C)ccc2c1C(=O)c1ccccc1C2=O ZINC000005006757 425620181 /nfs/dbraw/zinc/62/01/81/425620181.db2.gz FYMQBVGQAMWPQA-UHFFFAOYSA-N 0 0 321.332 2.670 40 10 DFCBRN CC1=NN(c2ccccc2)C(=O)/C1=C\c1c(O)cc(O)cc1O ZINC000017887080 425788162 /nfs/dbraw/zinc/78/81/62/425788162.db2.gz FGKBXJFOOHUZJP-LCYFTJDESA-N 0 0 310.309 2.610 40 10 DFCBRN NC1=NC(=S)C(=NNc2ccc(Cl)cc2)C(NCCO)=N1 ZINC000104048900 425957074 /nfs/dbraw/zinc/95/70/74/425957074.db2.gz 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