smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=S(=O)(Nc1ccccc1O[C@@H]1CCOC1)c1cccs1 ZINC000161035536 206325566 /nfs/dbraw/zinc/32/55/66/206325566.db2.gz MTWRFWDKWMYTQK-LLVKDONJSA-N 0 2 325.411 2.717 20 70 EFIDLN O=C(N[C@@H]1CCOC2(CCCC2)C1)C1=NN(c2ccccc2)CC1=O ZINC000160070109 303876169 /nfs/dbraw/zinc/87/61/69/303876169.db2.gz TZRBPPNNAPAUJR-CQSZACIVSA-N 0 2 341.411 2.800 20 70 EFIDLN O=S(=O)(Nc1ccn(CC(F)(F)F)n1)c1ccc(F)c(F)c1 ZINC000160216213 473097847 /nfs/dbraw/zinc/09/78/47/473097847.db2.gz MHQNARZUWJPBCE-UHFFFAOYSA-N 0 2 341.261 2.524 20 70 EFIDLN CCOc1ccc(S(=O)(=O)Nc2nncs2)c2ccccc12 ZINC000160553189 473140427 /nfs/dbraw/zinc/14/04/27/473140427.db2.gz OYYYSPMGPPUFKY-UHFFFAOYSA-N 0 2 335.410 2.891 20 70 EFIDLN COc1ccc(NS(=O)(=O)c2cc(C)c(F)cc2F)c(C)n1 ZINC000160668823 473159174 /nfs/dbraw/zinc/15/91/74/473159174.db2.gz LSBPXSCCALLYCR-UHFFFAOYSA-N 0 2 328.340 2.786 20 70 EFIDLN CC(C)NC(=O)CNC(=O)c1cc(-c2ccccc2)cc(Cl)c1O ZINC000159657520 529132446 /nfs/dbraw/zinc/13/24/46/529132446.db2.gz UXWVVECQWCLWLN-UHFFFAOYSA-N 0 2 346.814 2.967 20 70 EFIDLN Cc1ccccc1CNC(=O)N(C)Cc1nc(=O)c2sccc2[nH]1 ZINC000161305701 544812798 /nfs/dbraw/zinc/81/27/98/544812798.db2.gz QWNKQQJXMAFSPS-UHFFFAOYSA-N 0 2 342.424 2.635 20 70 EFIDLN C[C@H]1[C@H](NC(=O)N(C)Cc2nc(=O)c3sccc3[nH]2)CCC[C@@H]1C ZINC000161174591 473215216 /nfs/dbraw/zinc/21/52/16/473215216.db2.gz VYZWGKQMUTVLGS-QJPTWQEYSA-N 0 2 348.472 2.951 20 70 EFIDLN O=S(=O)(Nc1ccn(CC(F)(F)F)n1)c1cc(F)cc(F)c1 ZINC000160214332 473097191 /nfs/dbraw/zinc/09/71/91/473097191.db2.gz ILNYABVMUUOXGG-UHFFFAOYSA-N 0 2 341.261 2.524 20 70 EFIDLN Cc1ccc(S(=O)(=O)Nc2ccn(CC(F)(F)F)n2)cc1C ZINC000160241345 473099849 /nfs/dbraw/zinc/09/98/49/473099849.db2.gz GVAFTIVGZWIUNY-UHFFFAOYSA-N 0 2 333.335 2.863 20 70 EFIDLN Cc1n[nH]c(NS(=O)(=O)c2ccc(C)c(Br)c2)c1C ZINC000160481933 473131283 /nfs/dbraw/zinc/13/12/83/473131283.db2.gz LYJGUDUNPOSNQA-UHFFFAOYSA-N 0 2 344.234 2.898 20 70 EFIDLN Cc1[nH]nc(NS(=O)(=O)c2ccc(C)c(Br)c2)c1C ZINC000160481933 473131291 /nfs/dbraw/zinc/13/12/91/473131291.db2.gz LYJGUDUNPOSNQA-UHFFFAOYSA-N 0 2 344.234 2.898 20 70 EFIDLN CCCCCOc1ccc(S(=O)(=O)Nc2nncs2)cc1 ZINC000160564416 473143030 /nfs/dbraw/zinc/14/30/30/473143030.db2.gz HBKPBIIPTYWVPO-UHFFFAOYSA-N 0 2 327.431 2.908 20 70 EFIDLN Cc1cccc2ncnc(N(C)Cc3nc(=O)c4sccc4[nH]3)c12 ZINC000160577908 473145524 /nfs/dbraw/zinc/14/55/24/473145524.db2.gz KLAFTGHNWNRDFK-UHFFFAOYSA-N 0 2 337.408 2.873 20 70 EFIDLN CC[C@@H](O)CCNC(=O)c1cc(Cl)cc(Br)c1O ZINC000160898705 529223388 /nfs/dbraw/zinc/22/33/88/529223388.db2.gz YAWGEPAAJFZIPQ-MRVPVSSYSA-N 0 2 336.613 2.699 20 70 EFIDLN COc1ccc(S(=O)(=O)Nc2cc(C)n(C)n2)c2ccccc12 ZINC000161509025 533071222 /nfs/dbraw/zinc/07/12/22/533071222.db2.gz BEFDPCURJMYNBG-UHFFFAOYSA-N 0 2 331.397 2.691 20 70 EFIDLN COc1ccc(S(=O)(=O)Nc2ccn(CC(F)(F)F)n2)c(C)c1 ZINC000160229591 533072728 /nfs/dbraw/zinc/07/27/28/533072728.db2.gz AZCVUKOFHPUXSZ-UHFFFAOYSA-N 0 2 349.334 2.563 20 70 EFIDLN Cc1cc(NC(=O)C2=NN(c3ccc(F)cc3)CC2=O)ccc1O ZINC000160684726 310701651 /nfs/dbraw/zinc/70/16/51/310701651.db2.gz BKCPLTFJQPDVDN-UHFFFAOYSA-N 0 2 327.315 2.983 20 70 EFIDLN CC(C)CC[C@H](C)NC(=O)N(C)Cc1nc(=O)c2sccc2[nH]1 ZINC000161160136 473213189 /nfs/dbraw/zinc/21/31/89/473213189.db2.gz YHJHTLUKRFAZET-NSHDSACASA-N 0 2 336.461 2.951 20 70 EFIDLN CCCCc1cc(NS(=O)(=O)c2cc(F)c(F)c(F)c2)[nH]n1 ZINC000159943412 473074816 /nfs/dbraw/zinc/07/48/16/473074816.db2.gz VKRZYSLHFGBZLV-UHFFFAOYSA-N 0 2 333.335 2.970 20 70 EFIDLN Cc1n[nH]c(NS(=O)(=O)c2cccc(C)c2Br)c1C ZINC000160470884 473129534 /nfs/dbraw/zinc/12/95/34/473129534.db2.gz ITMLWBWKMKFOBR-UHFFFAOYSA-N 0 2 344.234 2.898 20 70 EFIDLN COc1ccc(S(=O)(=O)Nc2nncs2)c(Cl)c1Cl ZINC000160588019 473148197 /nfs/dbraw/zinc/14/81/97/473148197.db2.gz ZZPICNQXVGOQPB-UHFFFAOYSA-N 0 2 340.213 2.654 20 70 EFIDLN O=S(=O)(Nc1nccc2sccc21)c1ccc2c(c1)OCO2 ZINC000160906962 473189069 /nfs/dbraw/zinc/18/90/69/473189069.db2.gz UNIDDECYDOTZIW-UHFFFAOYSA-N 0 2 334.378 2.826 20 70 EFIDLN O=C(NS(=O)(=O)c1ccsc1)C1C2CC3CC(C2)CC1C3 ZINC000159920717 239037521 /nfs/dbraw/zinc/03/75/21/239037521.db2.gz MRKVSSGSHHPODI-UHFFFAOYSA-N 0 2 325.455 2.625 20 70 EFIDLN Cc1ccc(F)cc1S(=O)(=O)Nc1ccn(CC(F)(F)F)n1 ZINC000160252141 225372043 /nfs/dbraw/zinc/37/20/43/225372043.db2.gz ARWFBAZMZSZXKJ-UHFFFAOYSA-N 0 2 337.298 2.694 20 70 EFIDLN CCCCn1ncc(NS(=O)(=O)c2cnn(C(C)C)c2)c1C ZINC000160138535 310695240 /nfs/dbraw/zinc/69/52/40/310695240.db2.gz MGRAVRZUMGNQAN-UHFFFAOYSA-N 0 2 325.438 2.570 20 70 EFIDLN CC[C@@H](O)CCNC(=O)C1=NN(c2cccc(C(C)C)c2)CC1=O ZINC000160880252 310703514 /nfs/dbraw/zinc/70/35/14/310703514.db2.gz UXZMSRSJTYPJAB-OAHLLOKOSA-N 0 2 331.416 2.592 20 70 EFIDLN CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(C(N)=O)cc2)s1 ZINC000161094286 473206490 /nfs/dbraw/zinc/20/64/90/473206490.db2.gz ZYQULUNZGCLEHN-UHFFFAOYSA-N 0 2 338.454 2.945 20 70 EFIDLN O=S(=O)(C[C@@H]1CCCCO1)Nc1cc(F)ccc1OC(F)F ZINC000161106449 473207686 /nfs/dbraw/zinc/20/76/86/473207686.db2.gz KQTYHSSDETUGLO-JTQLQIEISA-N 0 2 339.335 2.738 20 70 EFIDLN C[C@@H]1CCC[C@@H](NC(=O)N(C)Cc2nc(=O)c3sccc3[nH]2)[C@@H]1C ZINC000161174469 473215534 /nfs/dbraw/zinc/21/55/34/473215534.db2.gz VYZWGKQMUTVLGS-IJLUTSLNSA-N 0 2 348.472 2.951 20 70 EFIDLN CCCCc1cc(NS(=O)(=O)c2cc(OC)ccc2OC)[nH]n1 ZINC000159950013 473074443 /nfs/dbraw/zinc/07/44/43/473074443.db2.gz WGSVQXLBFNKJGS-UHFFFAOYSA-N 0 2 339.417 2.570 20 70 EFIDLN CCC(=O)c1cccc(S(=O)(=O)Nc2nnc(C(F)F)s2)c1 ZINC000160465932 473129156 /nfs/dbraw/zinc/12/91/56/473129156.db2.gz UGCGPMLAAQXGKX-UHFFFAOYSA-N 0 2 347.368 2.869 20 70 EFIDLN COc1ccc(S(=O)(=O)Nc2nnc(C(F)F)s2)c(C)c1 ZINC000160461364 473129210 /nfs/dbraw/zinc/12/92/10/473129210.db2.gz AMCCQZKMTBWOCK-UHFFFAOYSA-N 0 2 335.357 2.594 20 70 EFIDLN COc1ccc(S(=O)(=O)Nc2nnc(C(F)F)s2)c(C)c1C ZINC000160470811 473129685 /nfs/dbraw/zinc/12/96/85/473129685.db2.gz LGHMRGIJMSLYFP-UHFFFAOYSA-N 0 2 349.384 2.902 20 70 EFIDLN CC(C)CCOc1ccc(S(=O)(=O)Nc2nncs2)cc1 ZINC000160566113 473143166 /nfs/dbraw/zinc/14/31/66/473143166.db2.gz UVTDPPOICNBDHC-UHFFFAOYSA-N 0 2 327.431 2.764 20 70 EFIDLN CN(Cc1nc(=O)c2sccc2[nH]1)c1cc(Cl)nc(C2CC2)n1 ZINC000160641947 473155215 /nfs/dbraw/zinc/15/52/15/473155215.db2.gz RTAZLWCKJWHREA-UHFFFAOYSA-N 0 2 347.831 2.942 20 70 EFIDLN O=C(NS(=O)(=O)c1ccsc1)[C@H]1CCC[C@@H](C(F)(F)F)C1 ZINC000159785836 239034043 /nfs/dbraw/zinc/03/40/43/239034043.db2.gz CSJQWZNWLAJCLG-DTWKUNHWSA-N 0 2 341.376 2.922 20 70 EFIDLN O=C(NS(=O)(=O)c1ccsc1)[C@@H]1CCC[C@@H](C(F)(F)F)C1 ZINC000159785701 239036643 /nfs/dbraw/zinc/03/66/43/239036643.db2.gz CSJQWZNWLAJCLG-RKDXNWHRSA-N 0 2 341.376 2.922 20 70 EFIDLN COc1ccsc1S(=O)(=O)Nc1nnc(CC(C)C)s1 ZINC000159769720 206261672 /nfs/dbraw/zinc/26/16/72/206261672.db2.gz YSIYRUAQGFYNSP-UHFFFAOYSA-N 0 2 333.460 2.608 20 70 EFIDLN Cc1cnn(-c2ccc(S(=O)(=O)Nc3ncccc3C)cc2F)c1 ZINC000160907995 310703854 /nfs/dbraw/zinc/70/38/54/310703854.db2.gz MOPQEVVLGYASKH-UHFFFAOYSA-N 0 2 346.387 2.824 20 70 EFIDLN CC(C)n1cc(S(=O)(=O)Nc2cccc(OCCF)c2)cn1 ZINC000161201384 310707206 /nfs/dbraw/zinc/70/72/06/310707206.db2.gz RAIZTDMLZYGEET-UHFFFAOYSA-N 0 2 327.381 2.613 20 70 EFIDLN CCCCn1ncc(NS(=O)(=O)c2c[nH]c3ncccc23)c1C ZINC000160147153 473091154 /nfs/dbraw/zinc/09/11/54/473091154.db2.gz OVEOKOMVEACMOP-UHFFFAOYSA-N 0 2 333.417 2.669 20 70 EFIDLN O=S(=O)(Nc1ccn(CC(F)(F)F)n1)c1ccc(Cl)cc1 ZINC000160239797 473099379 /nfs/dbraw/zinc/09/93/79/473099379.db2.gz FOWKDQWDVGPVGA-UHFFFAOYSA-N 0 2 339.726 2.900 20 70 EFIDLN Cn1nnnc1-c1cccc(NC(=O)c2cc(F)cc(Cl)c2O)c1 ZINC000161384376 534367162 /nfs/dbraw/zinc/36/71/62/534367162.db2.gz USOJCLAMRXZMLZ-UHFFFAOYSA-N 0 2 347.737 2.628 20 70 EFIDLN COc1ccsc1S(=O)(=O)Nc1ccc(N(C)C)cc1C ZINC000159685180 225259209 /nfs/dbraw/zinc/25/92/09/225259209.db2.gz GATGWKKTZPZUIC-UHFFFAOYSA-N 0 2 326.443 2.932 20 70 EFIDLN CN(Cc1nc(=O)c2sccc2[nH]1)C(=O)NC1CCCCCC1 ZINC000161155173 289772336 /nfs/dbraw/zinc/77/23/36/289772336.db2.gz HYIANOHXZCIVRC-UHFFFAOYSA-N 0 2 334.445 2.849 20 70 EFIDLN CCCCc1nnc(NS(=O)(=O)Cc2cccc(F)c2)s1 ZINC000161007019 310705099 /nfs/dbraw/zinc/70/50/99/310705099.db2.gz ZYQFTHMFWYQMFF-UHFFFAOYSA-N 0 2 329.422 2.962 20 70 EFIDLN Cc1cc(N(C)Cc2nc(=O)c3sccc3[n-]2)nc(C(C)C)[nH+]1 ZINC000160578906 473145140 /nfs/dbraw/zinc/14/51/40/473145140.db2.gz AILWZYIYJBNZKD-UHFFFAOYSA-N 0 2 329.429 2.843 20 70 EFIDLN Cc1cc(F)c(C(=O)N(C)Cc2nc(=O)c3sccc3[nH]2)cc1F ZINC000160620714 544807589 /nfs/dbraw/zinc/80/75/89/544807589.db2.gz QQWQRXFZJDGHCH-UHFFFAOYSA-N 0 2 349.362 2.843 20 70 EFIDLN CCc1nn(C)c(CC)c1S(=O)(=O)Nc1ncc(C(C)C)s1 ZINC000159623181 544797400 /nfs/dbraw/zinc/79/74/00/544797400.db2.gz CTXLHDTWQKTHPD-UHFFFAOYSA-N 0 2 342.490 2.926 20 70 EFIDLN O=C(N[C@@H]1[C@@H]2Cc3ccccc3[C@@H]21)C1=NN(c2ccc(F)cc2)CC1=O ZINC000160612375 303923004 /nfs/dbraw/zinc/92/30/04/303923004.db2.gz WPEZRNDOQQEJPM-BPQIPLTHSA-N 0 2 349.365 2.785 20 70 EFIDLN COc1ccc(NS(=O)(=O)c2ccccc2OC(F)F)c(C)n1 ZINC000160672698 310701658 /nfs/dbraw/zinc/70/16/58/310701658.db2.gz QFOCRBSWCDCJHG-UHFFFAOYSA-N 0 2 344.339 2.801 20 70 EFIDLN COCCn1cc(NS(=O)(=O)c2ccc(C(C)(C)C)s2)cn1 ZINC000161218371 473217749 /nfs/dbraw/zinc/21/77/49/473217749.db2.gz YKDLPDXCPLGLFA-UHFFFAOYSA-N 0 2 343.474 2.689 20 70 EFIDLN CCCOc1cc(F)ccc1NS(=O)(=O)c1c(C)n[nH]c1C ZINC000161296513 473224729 /nfs/dbraw/zinc/22/47/29/473224729.db2.gz OKRRWTCPBOVMGJ-UHFFFAOYSA-N 0 2 327.381 2.755 20 70 EFIDLN O=S(=O)(Nc1ccn(CC(F)(F)F)n1)c1ccc2c(c1)CCC2 ZINC000160253726 534871788 /nfs/dbraw/zinc/87/17/88/534871788.db2.gz MQMZTIFDNDGVID-UHFFFAOYSA-N 0 2 345.346 2.735 20 70 EFIDLN CCC(=O)c1cccc(S(=O)(=O)Nc2c(C)nn(CC)c2C)c1 ZINC000160058048 528482448 /nfs/dbraw/zinc/48/24/48/528482448.db2.gz XJMONVXLKBBQOT-UHFFFAOYSA-N 0 2 335.429 2.913 20 70 EFIDLN CCCCc1nnc(NS(=O)(=O)c2sccc2OC)s1 ZINC000159790539 529055212 /nfs/dbraw/zinc/05/52/12/529055212.db2.gz ZDYPNOODMHIFST-UHFFFAOYSA-N 0 2 333.460 2.752 20 70 EFIDLN C[C@@H](C(=O)NCCC1=CCCCC1)[NH+]1CCN(c2cc[nH+]cc2)CC1 ZINC000161320764 544813507 /nfs/dbraw/zinc/81/35/07/544813507.db2.gz RVLQUXJWEHIXRY-KRWDZBQOSA-N 0 2 342.487 2.599 20 70 EFIDLN CCCCn1ncc(NS(=O)(=O)c2ccc(OC)c(F)c2)c1C ZINC000160199934 310696073 /nfs/dbraw/zinc/69/60/73/310696073.db2.gz RPGPOQOELKBJOA-UHFFFAOYSA-N 0 2 341.408 2.940 20 70 EFIDLN O=S(=O)(C[C@H]1CCCCO1)Nc1cc(F)ccc1OC(F)F ZINC000161106583 473207579 /nfs/dbraw/zinc/20/75/79/473207579.db2.gz KQTYHSSDETUGLO-SNVBAGLBSA-N 0 2 339.335 2.738 20 70 EFIDLN COc1ccsc1S(=O)(=O)[N-]c1cccc(-c2[nH+]ccn2C)c1 ZINC000159637615 473046784 /nfs/dbraw/zinc/04/67/84/473046784.db2.gz XIJBKCJFNBKEJS-UHFFFAOYSA-N 0 2 349.437 2.958 20 70 EFIDLN Cc1ccc2c(n1)[nH]cc(C(=O)N[C@@H]1CCOC3(CCCC3)C1)c2=O ZINC000159736147 473057077 /nfs/dbraw/zinc/05/70/77/473057077.db2.gz HKZDKPXIMBZVJQ-CYBMUJFWSA-N 0 2 341.411 2.865 20 70 EFIDLN Cc1noc(C)c1S(=O)(=O)Nc1nnc(-c2ccsc2)s1 ZINC000159920740 473072473 /nfs/dbraw/zinc/07/24/73/473072473.db2.gz GUTUFBCUJJWIOE-UHFFFAOYSA-N 0 2 342.427 2.672 20 70 EFIDLN CCCCc1cc(NS(=O)(=O)c2cnn(-c3ccccc3)c2)[nH]n1 ZINC000159950586 473074933 /nfs/dbraw/zinc/07/49/33/473074933.db2.gz CBGDPPFOBDATKX-UHFFFAOYSA-N 0 2 345.428 2.739 20 70 EFIDLN Cc1[nH]n(-c2ccccc2)c(=O)c1C(=O)Nc1ccc(F)c(F)c1 ZINC000160115209 473088871 /nfs/dbraw/zinc/08/88/71/473088871.db2.gz BIIWSHLHNMLUNP-HNNXBMFYSA-N 0 2 329.306 2.942 20 70 EFIDLN Cc1n[nH]c(NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)c1C ZINC000160471489 473130501 /nfs/dbraw/zinc/13/05/01/473130501.db2.gz KXDZPRBCOPKGGT-UHFFFAOYSA-N 0 2 335.307 2.726 20 70 EFIDLN Cc1[nH]nc(NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)c1C ZINC000160471489 473130505 /nfs/dbraw/zinc/13/05/05/473130505.db2.gz KXDZPRBCOPKGGT-UHFFFAOYSA-N 0 2 335.307 2.726 20 70 EFIDLN C[C@H](ONC(=O)C(C)(C)c1ccccc1)C(=O)N1CCCCCC1 ZINC000160799602 473175813 /nfs/dbraw/zinc/17/58/13/473175813.db2.gz HTDHPDJLUDVKIQ-HNNXBMFYSA-N 0 2 332.444 2.803 20 70 EFIDLN CC[C@H](O)CCNC(=O)c1cc(Br)cc(Cl)c1O ZINC000160899760 529693532 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