smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCC/C(=N\[O-])c1ccc(OCc2ccccc2)cc1O ZINC000005417180 170096855 /nfs/dbraw/zinc/09/68/55/170096855.db2.gz LKQWVHDDLVHBEA-FBMGVBCBSA-N -1 1 285.343 3.950 40 30 CHEBMM COCCCC/C(=N/[O-])c1ccc(C(F)(F)F)cc1 ZINC000022007134 171348683 /nfs/dbraw/zinc/34/86/83/171348683.db2.gz UDCRPPVSQRFBKJ-ATVHPVEESA-N -1 1 275.270 3.700 40 30 CHEBMM [O-]/N=C/c1cc(Cl)ccc1OCc1ccccc1 ZINC000011823626 570283109 /nfs/dbraw/zinc/28/31/09/570283109.db2.gz XXTMQMLAONEYNV-CXUHLZMHSA-N -1 1 261.708 3.727 40 30 CHEBMM CN(C)c1ccc(/C=N/c2cc(Cl)ccc2[O-])cc1 ZINC000018189376 170746590 /nfs/dbraw/zinc/74/65/90/170746590.db2.gz UTNGYBHXKKSJOQ-LICLKQGHSA-N -1 1 274.751 3.862 40 30 CHEBMM [O-]/N=C/c1ccc(-c2cccc(C(F)(F)F)c2)o1 ZINC000020437077 171202270 /nfs/dbraw/zinc/20/22/70/171202270.db2.gz MAOLWMOVMYZMQJ-FRKPEAEDSA-N -1 1 255.195 3.774 40 30 CHEBMM CCCCCCCNC(=O)c1cc(Cl)ccc1[O-] ZINC000001689022 528134149 /nfs/dbraw/zinc/13/41/49/528134149.db2.gz YFNANJGMMSELJY-UHFFFAOYSA-N -1 1 269.772 3.746 40 30 CHEBMM COc1ccc(NC=CC(=O)c2ccc([O-])cc2)c(OC)c1 ZINC000408718535 567860654 /nfs/dbraw/zinc/86/06/54/567860654.db2.gz VZGUKJJIURDNLL-FJFAKMIUSA-N -1 1 299.326 3.711 40 30 CHEBMM [O-]c1ccc(C=NNc2ccccc2)cc1Br ZINC000005603824 260018783 /nfs/dbraw/zinc/01/87/83/260018783.db2.gz YNYPKCPLMKNSDV-OQLLNIDSSA-N -1 1 291.148 3.601 40 30 CHEBMM CCCCCCC/C(=N\[O-])c1cc(OC)ccc1O ZINC000100925997 567913998 /nfs/dbraw/zinc/91/39/98/567913998.db2.gz HXRAIGSDPRZGPV-JQIJEIRASA-N -1 1 265.353 3.940 40 30 CHEBMM CC=C(CC)[C@H](C)C1=C([O-])C(=O)c2ccccc2C1=O ZINC000004963512 170046016 /nfs/dbraw/zinc/04/60/16/170046016.db2.gz LNUNROVIWVNASP-KRPLZJQNSA-N -1 1 270.328 3.870 40 30 CHEBMM Cc1cc(O)c(/C(Cc2ccccc2)=N/[O-])cc1Cl ZINC000005538749 170110353 /nfs/dbraw/zinc/11/03/53/170110353.db2.gz IGIRWDVHTYPJQQ-SAPNQHFASA-N -1 1 275.735 3.775 40 30 CHEBMM COc1cc(/C=N/c2ccccc2)cc(Cl)c1[O-] ZINC000000571105 566927181 /nfs/dbraw/zinc/92/71/81/566927181.db2.gz BNKPNWNFRHPECP-CXUHLZMHSA-N -1 1 261.708 3.805 40 30 CHEBMM Cc1cc(O)c(/N=C/c2cccc(F)c2[O-])cc1C ZINC000000225297 567822357 /nfs/dbraw/zinc/82/23/57/567822357.db2.gz OORWBADILQSRCW-CAOOACKPSA-N -1 1 259.280 3.604 40 30 CHEBMM CCCCCCC/C(=N\[O-])c1cc(O)ccc1O ZINC000100954884 567914353 /nfs/dbraw/zinc/91/43/53/567914353.db2.gz AIHZNPJUDLNQHE-FYWRMAATSA-N -1 1 251.326 3.637 40 30 CHEBMM CC(C)=CCc1cc(C(=O)[O-])cc(C(=O)C=C(C)C)c1O ZINC000014444507 567914718 /nfs/dbraw/zinc/91/47/18/567914718.db2.gz MRQCEQPYILVFQS-UHFFFAOYSA-N -1 1 288.343 3.748 40 30 biogenic CHEBMM C=CCc1ccccc1[N-]S(=O)(=O)c1ccc(C)cc1 ZINC000005392733 170093972 /nfs/dbraw/zinc/09/39/72/170093972.db2.gz BZOPPVBGWHYSQN-UHFFFAOYSA-N -1 1 287.384 3.524 40 30 CHEBMM Cc1ccc(NC(=O)C([O-])=CC(=O)c2ccc(C)cc2)cc1 ZINC000100297020 567912646 /nfs/dbraw/zinc/91/26/46/567912646.db2.gz ASAKZGKLTCVGEL-BOPFTXTBSA-N -1 1 295.338 3.567 40 30 CHEBMM Cc1cc(/C=N\c2ccc(Cl)cc2[O-])c(C)n1C ZINC000015769624 567943990 /nfs/dbraw/zinc/94/39/90/567943990.db2.gz XJMUMBSVRQOEJI-PXNMLYILSA-N -1 1 262.740 3.752 40 30 CHEBMM C=CCn1c(CSCc2ccc(C)cc2)n[n-]c1=S ZINC000005968418 570266004 /nfs/dbraw/zinc/26/60/04/570266004.db2.gz HQWBVEVTCDAHHS-UHFFFAOYSA-N -1 1 291.445 3.869 40 30 CHEBMM Cc1cc(Br)ccc1-c1ccc(/C=N/[O-])o1 ZINC000040537918 174321210 /nfs/dbraw/zinc/32/12/10/174321210.db2.gz ZZXNLVPYHIKZLF-VGOFMYFVSA-N -1 1 280.121 3.826 40 30 CHEBMM [O-]c1cc(Cl)ccc1/N=C\c1ccc(N2CCCC2)o1 ZINC000408855923 567933601 /nfs/dbraw/zinc/93/36/01/567933601.db2.gz OTWOUSRSEOUBRB-YVLHZVERSA-N -1 1 290.750 3.989 40 30 CHEBMM COc1cccc([C@@H](/C(Cl)=N/[O-])c2ccccc2)c1 ZINC000108078708 186202832 /nfs/dbraw/zinc/20/28/32/186202832.db2.gz LAKHZIYZYGYFFX-MBUFOBGISA-N -1 1 275.735 3.854 40 30 CHEBMM CCCCC/C(=N\[O-])c1cc(OCC)ccc1O ZINC000005417747 170096788 /nfs/dbraw/zinc/09/67/88/170096788.db2.gz MOQJTELVGDMJLF-FYWRMAATSA-N -1 1 251.326 3.550 40 30 CHEBMM [O-]/N=C\c1ccccc1OCc1ccc(Cl)cc1 ZINC000006926831 170255842 /nfs/dbraw/zinc/25/58/42/170255842.db2.gz IEIUYVSVIFBNHQ-SXGWCWSVSA-N -1 1 261.708 3.727 40 30 CHEBMM O=C1C(=O)C(c2cccc(Cl)c2)=C([O-])c2ccccc21 ZINC000100686080 567095919 /nfs/dbraw/zinc/09/59/19/567095919.db2.gz SJLDSGVWXBEYDP-UHFFFAOYSA-N -1 1 284.698 3.688 40 30 CHEBMM C=CCn1c(COc2c(C)cc(C)cc2C)n[n-]c1=S ZINC000041689981 567943643 /nfs/dbraw/zinc/94/36/43/567943643.db2.gz DJHWAXQFXDYISB-UHFFFAOYSA-N -1 1 289.404 3.631 40 30 CHEBMM C=CCn1c(CSCc2ccccc2)n[n-]c1=S ZINC000005817017 570265530 /nfs/dbraw/zinc/26/55/30/570265530.db2.gz MUVOMIBJVNXDJO-UHFFFAOYSA-N -1 1 277.418 3.560 40 30 CHEBMM CCCCOc1ccc(/C(Cc2ccccc2)=N/[O-])c(O)c1 ZINC000005420484 170097104 /nfs/dbraw/zinc/09/71/04/170097104.db2.gz WCRKZSUQJGULEE-HTXNQAPBSA-N -1 1 299.370 3.992 40 30 CHEBMM COc1ccc(/C=C/C(=O)c2cccc(C)c2[O-])cc1OC ZINC000072194122 176337087 /nfs/dbraw/zinc/33/70/87/176337087.db2.gz IHFYDTMKUXTNAX-VQHVLOKHSA-N -1 1 298.338 3.614 40 30 CHEBMM COc1ccc(/N=C/c2cc(Cl)c([O-])c(OC)c2)cc1 ZINC000000575525 566928370 /nfs/dbraw/zinc/92/83/70/566928370.db2.gz DJVXRJJHQXHDBU-RQZCQDPDSA-N -1 1 291.734 3.813 40 30 CHEBMM [O-]/N=C/c1cc(C23CC4CC(CC(C4)C2)C3)ccc1O ZINC000409089444 567934185 /nfs/dbraw/zinc/93/41/85/567934185.db2.gz JERQXFQEBFUXBV-VCHYOVAHSA-N -1 1 271.360 3.668 40 30 CHEBMM [O-]/N=C\c1cccc(OCc2ccccc2Cl)c1 ZINC000011994533 570336343 /nfs/dbraw/zinc/33/63/43/570336343.db2.gz BSSRYGWMEGVCFK-SXGWCWSVSA-N -1 1 261.708 3.727 40 30 CHEBMM C=C(C)Cn1cc(C=C2SC(=O)[N-]C2=O)c2ccccc21 ZINC000016138609 170688294 /nfs/dbraw/zinc/68/82/94/170688294.db2.gz DBRFUBSXNHWTKQ-VGOFMYFVSA-N -1 1 298.367 3.541 40 30 CHEBMM [O-]/N=C1/c2ccccc2-c2cc(Br)ccc21 ZINC000022241200 171381463 /nfs/dbraw/zinc/38/14/63/171381463.db2.gz WSUJCWGNQQZDPY-SQFISAMPSA-N -1 1 274.117 3.656 40 30 CHEBMM N#CCCCCCCCCC(=O)c1ccc([O-])cc1O ZINC000001736280 526443397 /nfs/dbraw/zinc/44/33/97/526443397.db2.gz YEUAUYRTCQDUBY-UHFFFAOYSA-N -1 1 275.348 3.925 40 30 CHEBMM CC(C)COc1c(Cl)cc(Cl)cc1/C=N/[O-] ZINC000409046698 570275641 /nfs/dbraw/zinc/27/56/41/570275641.db2.gz LMJPNUJPNYNGQO-LHHJGKSTSA-N -1 1 262.136 3.836 40 30 CHEBMM COc1cc(OC)c(C(=O)/C=C/c2ccccc2)c([O-])c1C ZINC000014814704 567183876 /nfs/dbraw/zinc/18/38/76/567183876.db2.gz KHJPPYCLBALJRR-MDZDMXLPSA-N -1 1 298.338 3.614 40 30 CHEBMM COCCCC/C(=N\[O-])c1ccc(C(F)(F)F)cc1 ZINC000100047457 570257564 /nfs/dbraw/zinc/25/75/64/570257564.db2.gz UDCRPPVSQRFBKJ-SFQUDFHCSA-N -1 1 275.270 3.700 40 30 in-vitro CHEBMM Cc1ccc(-c2ccc(/C=N/[O-])o2)c(Br)c1 ZINC000049876431 570412842 /nfs/dbraw/zinc/41/28/42/570412842.db2.gz UMIRLYBZAWOWOU-VGOFMYFVSA-N -1 1 280.121 3.826 40 30 CHEBMM Cc1cc(Cl)cc(/C(Cc2ccccc2)=N/[O-])c1O ZINC000005540133 170110775 /nfs/dbraw/zinc/11/07/75/170110775.db2.gz NILGLOXPFXBLQI-SAPNQHFASA-N -1 1 275.735 3.775 40 30 CHEBMM [O-]/N=C/c1cccc(OCc2ccccc2Cl)c1 ZINC000103843711 230393366 /nfs/dbraw/zinc/39/33/66/230393366.db2.gz BSSRYGWMEGVCFK-CXUHLZMHSA-N -1 1 261.708 3.727 40 30 CHEBMM CCCCOc1ccc(/C(CCC)=N/[O-])c(O)c1 ZINC000005420482 170097082 /nfs/dbraw/zinc/09/70/82/170097082.db2.gz ASKLMXIVISEHTC-FYWRMAATSA-N -1 1 251.326 3.550 40 30 CHEBMM [O-]/N=C\c1cc(Cl)ccc1OCc1ccc(F)cc1 ZINC000100250082 230391720 /nfs/dbraw/zinc/39/17/20/230391720.db2.gz MDPCPLOZEWVVTE-IUXPMGMMSA-N -1 1 279.698 3.866 40 30 CHEBMM [O-]/N=C/c1ccc(-c2cccc(Br)c2)o1 ZINC000049858208 527588954 /nfs/dbraw/zinc/58/89/54/527588954.db2.gz AJBYWNKVGYKXSU-NTUHNPAUSA-N -1 1 266.094 3.517 40 30 CHEBMM CC(C)Oc1ccccc1CN=Nc1ccccc1C(=O)[O-] ZINC000036729159 1120619846 /nfs/dbraw/zinc/61/98/46/1120619846.db2.gz KHFMMZVRXNXESX-WOJGMQOQSA-N -1 1 298.342 3.618 40 30 CHEBMM CC[C@H](C)Sc1nnc(NN=C(C)c2cccs2)[n-]1 ZINC000020835957 567880705 /nfs/dbraw/zinc/88/07/05/567880705.db2.gz LUJRXFZCGDLQRQ-UEFOHQGUSA-N -1 1 295.437 3.593 40 30 CHEBMM CC[C@@H](C)Sc1nnc(NN=C(C)c2cccs2)[n-]1 ZINC000020835954 567880803 /nfs/dbraw/zinc/88/08/03/567880803.db2.gz LUJRXFZCGDLQRQ-JLDJTVBFSA-N -1 1 295.437 3.593 40 30 CHEBMM COc1cccc([C@H](/C(Cl)=N/[O-])c2ccccc2)c1 ZINC000108078700 186203280 /nfs/dbraw/zinc/20/32/80/186203280.db2.gz LAKHZIYZYGYFFX-XEVXXXDWSA-N -1 1 275.735 3.854 40 30 CHEBMM O=C1c2ccc([O-])cc2S/C1=C\c1ccccc1 ZINC000005553413 170112353 /nfs/dbraw/zinc/11/23/53/170112353.db2.gz ACZMNPBZLRCLGZ-ZSOIEALJSA-N -1 1 254.310 3.722 40 30 CHEBMM [O-]c1c(Cl)cc(C2CCCCC2)cc1/C=N/O ZINC000005943599 170159719 /nfs/dbraw/zinc/15/97/19/170159719.db2.gz OFDNGZOHKGATFQ-OVCLIPMQSA-N -1 1 253.729 3.901 40 30 CHEBMM CN(C)c1ccc(/C=N\c2cc(Cl)ccc2[O-])cc1 ZINC000100355603 567912994 /nfs/dbraw/zinc/91/29/94/567912994.db2.gz UTNGYBHXKKSJOQ-YVLHZVERSA-N -1 1 274.751 3.862 40 30 CHEBMM COCCCCC(=N[O-])c1ccc(C(F)(F)F)cc1 ZINC000257353814 566839441 /nfs/dbraw/zinc/83/94/41/566839441.db2.gz UDCRPPVSQRFBKJ-UHFFFAOYSA-N -1 1 275.270 3.700 40 30 CHEBMM COc1cc(Br)ccc1-c1ccc(/C=N/[O-])o1 ZINC000057353751 566979985 /nfs/dbraw/zinc/97/99/85/566979985.db2.gz HVVQXMLEAJRJRE-VGOFMYFVSA-N -1 1 296.120 3.526 40 30 CHEBMM CC=C(CC)[C@H](C)C1=C([O-])C(=O)c2ccccc2C1=O ZINC000104120899 567916088 /nfs/dbraw/zinc/91/60/88/567916088.db2.gz LNUNROVIWVNASP-ZQJWYQMXSA-N -1 1 270.328 3.870 40 30 CHEBMM O=C(Oc1cccc(/C=N\[O-])c1)c1cccc2ccccc21 ZINC000216776375 534569356 /nfs/dbraw/zinc/56/93/56/534569356.db2.gz JTHOSVINABRWRK-UNOMPAQXSA-N -1 1 291.306 3.867 40 30 CHEBMM O=C1C(=O)C(Sc2ccccc2)=C([O-])c2ccccc21 ZINC000103843503 534849301 /nfs/dbraw/zinc/84/93/01/534849301.db2.gz WOBSTCINMNPSJQ-UHFFFAOYSA-N -1 1 282.320 3.628 40 30 CHEBMM COc1ccc(/C=N\[O-])cc1OCc1ccccc1Cl ZINC000011863772 570336323 /nfs/dbraw/zinc/33/63/23/570336323.db2.gz VTAGZKWHEAFYLX-MFOYZWKCSA-N -1 1 291.734 3.736 40 30 CHEBMM N#CC1(N([O-])C(=O)Nc2ccccc2Cl)CCCCC1 ZINC000004809123 170020516 /nfs/dbraw/zinc/02/05/16/170020516.db2.gz IKIOLBNDDIVNIC-UHFFFAOYSA-N -1 1 293.754 3.790 40 30 CHEBMM COc1ccc(/C(CCc2ccccc2)=N\[O-])c(OC)c1 ZINC000005513221 170106373 /nfs/dbraw/zinc/10/63/73/170106373.db2.gz YDUBKJRWMJNANT-VLGSPTGOSA-N -1 1 285.343 3.515 40 30 CHEBMM C=C(C)c1cccc([N-]S(=O)(=O)c2ccc(C)cc2)c1 ZINC000016310577 566897823 /nfs/dbraw/zinc/89/78/23/566897823.db2.gz HGVINADSRFXGIV-UHFFFAOYSA-N -1 1 287.384 3.829 40 30 CHEBMM CC=C(CC)[C@@H](C)C1=C([O-])C(=O)c2ccccc2C1=O ZINC000017836284 567876001 /nfs/dbraw/zinc/87/60/01/567876001.db2.gz LNUNROVIWVNASP-BJIOATRMSA-N -1 1 270.328 3.870 40 30 CHEBMM CCCCCCCc1c(C)nc(SC)[n-]c1=O ZINC000106993773 186155520 /nfs/dbraw/zinc/15/55/20/186155520.db2.gz YOBRYNOJDYLPFN-UHFFFAOYSA-N -1 1 254.399 3.725 40 30 CHEBMM [O-]/N=C/c1cccc(-c2nc3cc(Cl)ccc3o2)c1 ZINC000041127495 566827526 /nfs/dbraw/zinc/82/75/26/566827526.db2.gz MCRAWGRWSFHKFY-LZYBPNLTSA-N -1 1 272.691 3.956 40 30 CHEBMM S=c1nc(N=Cc2ccco2)cc(N=Cc2ccco2)[n-]1 ZINC000101628019 570344806 /nfs/dbraw/zinc/34/48/06/570344806.db2.gz JOUMGXLKGCIKHM-BVXMOGEKSA-N -1 1 298.327 3.826 40 30 CHEBMM CCCCCCc1c(C#N)c([S-])[nH]c(=S)c1C#N ZINC000001561199 169714226 /nfs/dbraw/zinc/71/42/26/169714226.db2.gz HTVZARQOWPAORH-UHFFFAOYSA-N -1 1 277.418 3.899 40 30 CHEBMM O=C(C=C([O-])c1ccc(Br)cc1)C(F)(F)F ZINC000100244402 567912522 /nfs/dbraw/zinc/91/25/22/567912522.db2.gz DZGSHCDYLCYXIT-WEVVVXLNSA-N -1 1 295.054 3.636 40 30 CHEBMM Cc1cc(C)cc(COc2ccccc2/C=N/[O-])c1 ZINC000408943448 567933548 /nfs/dbraw/zinc/93/35/48/567933548.db2.gz SGXIGHFZBBKMRC-LICLKQGHSA-N -1 1 255.317 3.691 40 30 CHEBMM [O-]/N=C\c1cccc(OCc2ccc(F)cc2Cl)c1 ZINC000216799609 570346257 /nfs/dbraw/zinc/34/62/57/570346257.db2.gz SZFLMNZVUULJTH-IUXPMGMMSA-N -1 1 279.698 3.866 40 30 CHEBMM Cc1ccc(-c2ccc(C=N[O-])o2)c(Br)c1 ZINC000309329060 327806760 /nfs/dbraw/zinc/80/67/60/327806760.db2.gz UMIRLYBZAWOWOU-UHFFFAOYSA-N -1 1 280.121 3.826 40 30 CHEBMM CC=C(CC)[C@@H](C)C1=C([O-])C(=O)c2ccccc2C1=O ZINC000104120889 567916063 /nfs/dbraw/zinc/91/60/63/567916063.db2.gz LNUNROVIWVNASP-CGGZTBSLSA-N -1 1 270.328 3.870 40 30 CHEBMM O=C(C=C([O-])c1ccc(Cl)cc1)C(F)(F)F ZINC000100244399 567912524 /nfs/dbraw/zinc/91/25/24/567912524.db2.gz LJCDFICWKKEBQR-WEVVVXLNSA-N -1 1 250.603 3.527 40 30 CHEBMM [O-]/N=C\c1ccc2oc(-c3cccc(Cl)c3)nc2c1 ZINC000216838335 1124017254 /nfs/dbraw/zinc/01/72/54/1124017254.db2.gz UFYQEEBKMHNWTB-PXNMLYILSA-N -1 1 272.691 3.956 40 30 CHEBMM CC(=N[N-]c1nc(-c2ccccc2)cs1)c1ccco1 ZINC000006292950 170189098 /nfs/dbraw/zinc/18/90/98/170189098.db2.gz QIDOXNFGGVEZGC-BOPFTXTBSA-N -1 1 283.356 3.661 40 30 CHEBMM Cc1cc(/N=C/c2c([O-])ccc3cc([N+](=O)[O-])ccc32)no1 ZINC000006796883 170244918 /nfs/dbraw/zinc/24/49/18/170244918.db2.gz HBLZGTNABGSYHQ-LZYBPNLTSA-N -1 1 297.270 3.501 40 30 CHEBMM COc1ccc(-c2ccc(/C=N/[O-])o2)c(Br)c1 ZINC000057353742 566979549 /nfs/dbraw/zinc/97/95/49/566979549.db2.gz RRDJPGJFXUAFHS-VGOFMYFVSA-N -1 1 296.120 3.526 40 30 CHEBMM [O-]/N=C/c1ccc(OCc2ccccc2)cc1Cl ZINC000096331726 333208255 /nfs/dbraw/zinc/20/82/55/333208255.db2.gz FFSWMBAOFSINIW-CXUHLZMHSA-N -1 1 261.708 3.727 40 30 CHEBMM [O-]/N=C(\CSc1nc2ccccc2[nH]1)c1ccccc1 ZINC000000034256 567901605 /nfs/dbraw/zinc/90/16/05/567901605.db2.gz PDPZKRYVVZSRQI-NBVRZTHBSA-N -1 1 283.356 3.534 40 30 CHEBMM [O-]/N=C/c1ccc(-c2nc3cc(Cl)ccc3o2)cc1 ZINC000041127070 1121428722 /nfs/dbraw/zinc/42/87/22/1121428722.db2.gz HIHKFMFWYPGEDD-LZYBPNLTSA-N -1 1 272.691 3.956 40 30 CHEBMM [O-]/N=C1\c2ccccc2-c2cc(Br)ccc21 ZINC000101828872 567915075 /nfs/dbraw/zinc/91/50/75/567915075.db2.gz WSUJCWGNQQZDPY-FYWRMAATSA-N -1 1 274.117 3.656 40 30 CHEBMM