smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1 ZINC000014633179 1066205967 /nfs/dbraw/zinc/20/59/67/1066205967.db2.gz PHDOQPNVXXBAMY-UHFFFAOYSA-N 0 0 529.619 1.292 20 30 KDEDRN COc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)cc1S(=O)(=O)N1CCCC1 ZINC000514292025 1066254083 /nfs/dbraw/zinc/25/40/83/1066254083.db2.gz JFSIPKKBNYFERZ-UHFFFAOYSA-N 0 0 518.617 1.498 20 30 KDEDRN N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)c2ccc(S(=O)(=O)NC[C@@H]3CCCO3)cc2)CC1 ZINC000514295339 1066230648 /nfs/dbraw/zinc/23/06/48/1066230648.db2.gz DWDIVBPPFDCYBL-FQEVSTJZSA-N 0 0 518.617 1.162 20 30 KDEDRN COCCCNC(=O)C(C#N)=c1sc(=Cc2ccc(-c3ccc(Br)cc3)o2)c(=O)n1CCN1CCOCC1 ZINC000514295362 1066234299 /nfs/dbraw/zinc/23/42/99/1066234299.db2.gz ACIOCXMTSXFPTG-UHFFFAOYSA-N 0 0 601.523 1.920 20 30 KDEDRN COc1ccc(C=c2sc(=C(C#N)C(=O)N3CCCC3)n(CCN3CCOCC3)c2=O)cc1OCc1ccccc1 ZINC000514295373 1066235117 /nfs/dbraw/zinc/23/51/17/1066235117.db2.gz AICRDXMDZLWFIT-UHFFFAOYSA-N 0 0 574.703 1.955 20 30 KDEDRN CCOCCCn1c(=O)c(=Cc2cc(Br)ccc2OC)sc1=C(C#N)C(=O)N1CCOCC1 ZINC000514295383 1066235048 /nfs/dbraw/zinc/23/50/48/1066235048.db2.gz AOHVLJYQKIKNQU-UHFFFAOYSA-N 0 0 536.448 1.469 20 30 KDEDRN COC(=O)c1ccc(COc2ccc(C=c3sc(=C(C#N)C(=O)N4CCOCC4)n(C[C@@H]4CCCO4)c3=O)cc2OC)cc1 ZINC000514295389 1066235064 /nfs/dbraw/zinc/23/50/64/1066235064.db2.gz ASQPJWSTRIAUFR-DEOSSOPVSA-N 0 0 619.696 1.825 20 30 KDEDRN COC(=O)c1ccc(COc2ccc(C=c3sc(=C(C#N)C(=O)N4CCOCC4)n(C[C@H]4CCCO4)c3=O)cc2OC)cc1 ZINC000514295393 1066235132 /nfs/dbraw/zinc/23/51/32/1066235132.db2.gz ASQPJWSTRIAUFR-XMMPIXPASA-N 0 0 619.696 1.825 20 30 KDEDRN N#CC(c1nnc2n1CCCCC2)=c1sc(=Cc2cccc(Cl)c2)c(=O)n1CCN1CCOCC1 ZINC000514295407 1066234955 /nfs/dbraw/zinc/23/49/55/1066234955.db2.gz AXAKPYPHEXSHIT-UHFFFAOYSA-N 0 0 511.051 1.765 20 30 KDEDRN CCN1CCN(C(=O)C(C#N)=c2sc(=Cc3ccc(OCc4ccc(C(=O)OC)cc4)cc3)c(=O)n2CCN2CCOCC2)CC1 ZINC000514295410 1066234878 /nfs/dbraw/zinc/23/48/78/1066234878.db2.gz AZHDETORXYYPTJ-UHFFFAOYSA-N 0 0 645.782 1.275 20 30 KDEDRN CCOCCCNC(=O)C(C#N)=c1sc(=Cc2cc(OC)c(OC)c(OC)c2)c(=O)n1CC(C)C ZINC000514295425 1066234862 /nfs/dbraw/zinc/23/48/62/1066234862.db2.gz AZWIMVPRCVHXNB-UHFFFAOYSA-N 0 0 503.621 1.637 20 30 KDEDRN COC(=O)c1ccc(COc2ccc(C=c3sc(=C(C#N)C(=O)NCCN4CCOCC4)n(CC(C)C)c3=O)cc2)cc1 ZINC000514295522 1066234383 /nfs/dbraw/zinc/23/43/83/1066234383.db2.gz CALKPYQEDNQLNK-UHFFFAOYSA-N 0 0 604.729 1.883 20 30 KDEDRN CCOCCCn1c(=O)c(=Cc2ccc(OC)c(OC)c2OC)sc1=C(C#N)C(=O)N1CCCC1 ZINC000514295557 1066234392 /nfs/dbraw/zinc/23/43/92/1066234392.db2.gz CEGYJVMONVABBP-UHFFFAOYSA-N 0 0 501.605 1.488 20 30 KDEDRN CCOCCCn1c(=O)c(=Cc2ccc(OCc3ccccc3)cc2)sc1=C(C#N)C(=O)NCCN1CCOCC1 ZINC000514295576 1066234455 /nfs/dbraw/zinc/23/44/55/1066234455.db2.gz CKJLWTJQEGTETQ-UHFFFAOYSA-N 0 0 576.719 1.867 20 30 KDEDRN CC(C)Cn1c(=O)c(=Cc2ccc(-c3cccc([N+](=O)[O-])c3)o2)sc1=C(C#N)C(=O)NCCN1CCOCC1 ZINC000514295708 1066233926 /nfs/dbraw/zinc/23/39/26/1066233926.db2.gz CZRVHRMEUOHGTK-UHFFFAOYSA-N 0 0 551.625 1.685 20 30 KDEDRN N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)c2ccc(S(=O)(=O)NC[C@H]3CCCO3)cc2)CC1 ZINC000514295737 1066234445 /nfs/dbraw/zinc/23/44/45/1066234445.db2.gz DWDIVBPPFDCYBL-HXUWFJFHSA-N 0 0 518.617 1.162 20 30 KDEDRN CCN1CCN(C(=O)C(C#N)=c2sc(=Cc3ccc(OC)c(OCc4ccccc4)c3)c(=O)n2CCN2CCOCC2)CC1 ZINC000514295982 1066232313 /nfs/dbraw/zinc/23/23/13/1066232313.db2.gz DOKSGBWGUQTCGP-UHFFFAOYSA-N 0 0 617.772 1.497 20 30 KDEDRN CCN1CCN(C(=O)C(C#N)=c2sc(=Cc3cc(OC)c(OC)c(OC)c3)c(=O)n2CC(C)C)CC1 ZINC000514296032 1066232618 /nfs/dbraw/zinc/23/26/18/1066232618.db2.gz FGIBFLCWQPFRIJ-UHFFFAOYSA-N 0 0 514.648 1.259 20 30 KDEDRN N#CC(C(=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1)=c1sc(=Cc2cccs2)c(=O)n1CCN1CCOCC1 ZINC000514296034 1066232368 /nfs/dbraw/zinc/23/23/68/1066232368.db2.gz FHEYEHWMJSXBRW-UHFFFAOYSA-N 0 0 613.787 1.620 20 30 KDEDRN CCN1CCN(C(=O)C(C#N)=c2sc(=Cc3ccc(OCc4ccccc4)cc3)c(=O)n2CCN2CCOCC2)CC1 ZINC000514296076 1066231799 /nfs/dbraw/zinc/23/17/99/1066231799.db2.gz FZCVRGWHKZKBQE-UHFFFAOYSA-N 0 0 587.746 1.488 20 30 KDEDRN CCCCNC(=O)C(C#N)=c1sc(=Cc2cc(Br)ccc2OC)c(=O)n1CCN1CCOCC1 ZINC000514296103 1066231893 /nfs/dbraw/zinc/23/18/93/1066231893.db2.gz GFTVYUANCNIIKY-UHFFFAOYSA-N 0 0 549.491 1.432 20 30 KDEDRN CCN1CCN(C(=O)C(C#N)=c2sc(=Cc3ccc(-c4cccc([N+](=O)[O-])c4)o3)c(=O)n2C[C@H]2CCCO2)CC1 ZINC000514296124 1066232569 /nfs/dbraw/zinc/23/25/69/1066232569.db2.gz GJSOTIXUFBHTLZ-JOCHJYFZSA-N 0 0 563.636 1.924 20 30 KDEDRN CCN1CCN(C(=O)C(C#N)=c2sc(=Cc3ccc(-c4cccc([N+](=O)[O-])c4)o3)c(=O)n2C[C@@H]2CCCO2)CC1 ZINC000514296127 1066232436 /nfs/dbraw/zinc/23/24/36/1066232436.db2.gz GJSOTIXUFBHTLZ-QFIPXVFZSA-N 0 0 563.636 1.924 20 30 KDEDRN COCCCNC(=O)C(C#N)=c1sc(=Cc2cc(Br)c(O)c(OC)c2)c(=O)n1CC(C)C ZINC000514296136 1066232706 /nfs/dbraw/zinc/23/27/06/1066232706.db2.gz GKKMPRKSDMYKMS-UHFFFAOYSA-N 0 0 524.437 1.698 20 30 KDEDRN N#CC(c1nnc2n1CCCCC2)=c1sc(=Cc2c(F)cccc2Cl)c(=O)n1CCN1CCOCC1 ZINC000514296183 1066231918 /nfs/dbraw/zinc/23/19/18/1066231918.db2.gz GRCLDYOAVPXPPV-UHFFFAOYSA-N 0 0 529.041 1.904 20 30 KDEDRN CCOCCCn1c(=O)c(=Cc2cc(Br)ccc2OC)sc1=C(C#N)C(=O)NCCCOC ZINC000514296189 1066231906 /nfs/dbraw/zinc/23/19/06/1066231906.db2.gz GSWUCQGRZRQZHM-UHFFFAOYSA-N 0 0 538.464 1.763 20 30 KDEDRN CCOCCCNC(=O)C(C#N)=c1sc(=Cc2ccc(Cl)c(Cl)c2)c(=O)n1CCN1CCOCC1 ZINC000514296197 1066231856 /nfs/dbraw/zinc/23/18/56/1066231856.db2.gz GVKNUMRVANNDBP-UHFFFAOYSA-N 0 0 539.485 1.595 20 30 KDEDRN CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)cc1 ZINC000514296227 1066231381 /nfs/dbraw/zinc/23/13/81/1066231381.db2.gz IMEHBIUBCDYATN-UHFFFAOYSA-N 0 0 526.662 1.284 20 30 KDEDRN COC(=O)c1ccc(COc2ccc(C=c3sc(=C(C#N)C(=O)NC(C)C)n(CCN4CCOCC4)c3=O)cc2)cc1 ZINC000514296243 1066231330 /nfs/dbraw/zinc/23/13/30/1066231330.db2.gz GXOPLQWSAIIZTQ-UHFFFAOYSA-N 0 0 590.702 1.635 20 30 KDEDRN CCOCCCn1c(=O)c(=Cc2cccc(Br)c2)sc1=C(C#N)C(=O)NCCCOC ZINC000514296269 1066231175 /nfs/dbraw/zinc/23/11/75/1066231175.db2.gz HCDMYLMROKKAFS-UHFFFAOYSA-N 0 0 508.438 1.755 20 30 KDEDRN COC(=O)c1ccccc1-c1ccc(C=c2sc(=C(C#N)C(=O)N3CCCC3)n(CCN3CCOCC3)c2=O)o1 ZINC000514296278 1066231272 /nfs/dbraw/zinc/23/12/72/1066231272.db2.gz HCPOSIMCBAEEMJ-UHFFFAOYSA-N 0 0 562.648 1.414 20 30 KDEDRN CCOCCCNC(=O)C(C#N)=c1sc(=Cc2ccc(OC(F)F)c(OC)c2)c(=O)n1C[C@@H]1CCCO1 ZINC000514296298 1066241140 /nfs/dbraw/zinc/24/11/40/1066241140.db2.gz HKOZMWNCXPGSTG-KRWDZBQOSA-N 0 0 537.585 1.745 20 30 KDEDRN CCOCCCNC(=O)C(C#N)=c1sc(=Cc2ccc(OC(F)F)c(OC)c2)c(=O)n1C[C@H]1CCCO1 ZINC000514296302 1066241065 /nfs/dbraw/zinc/24/10/65/1066241065.db2.gz HKOZMWNCXPGSTG-QGZVFWFLSA-N 0 0 537.585 1.745 20 30 KDEDRN COc1ccc(CCNC(=O)C(C#N)=c2sc(=Cc3cccs3)c(=O)n2CCN2CCOCC2)cc1OC ZINC000514296346 1066240900 /nfs/dbraw/zinc/24/09/00/1066240900.db2.gz HTAKLNDWMMJNOM-UHFFFAOYSA-N 0 0 554.694 1.183 20 30 KDEDRN COCCCNC(=O)C(C#N)=c1sc(=Cc2ccc(OCc3ccc(F)cc3)c(OC)c2)c(=O)n1CCN1CCOCC1 ZINC000514296528 1066239576 /nfs/dbraw/zinc/23/95/76/1066239576.db2.gz IQXGZVQGUZKHAZ-UHFFFAOYSA-N 0 0 610.708 1.624 20 30 KDEDRN COc1ccc(C=c2sc(=C(C#N)C(=O)NCCN3CCOCC3)n(-c3ccc(C)cc3C)c2=O)c(OC)c1OC ZINC000514296545 1066239615 /nfs/dbraw/zinc/23/96/15/1066239615.db2.gz IXJGJXIXZLGOOT-UHFFFAOYSA-N 0 0 578.691 1.493 20 30 KDEDRN CC(C)Nc1ccc(S(=O)(=O)NCC(=O)N2CCN(Cc3ccc(C#N)cc3)CC2)cc1[N+](=O)[O-] ZINC000514296596 1066238904 /nfs/dbraw/zinc/23/89/04/1066238904.db2.gz JJHSRVUIWATRDF-UHFFFAOYSA-N 0 0 500.581 1.909 20 30 KDEDRN CCOCCCNC(=O)C(C#N)=c1sc(=Cc2cc(Br)c(O)c(OC)c2)c(=O)n1C[C@@H]1CCCO1 ZINC000514296641 1066238864 /nfs/dbraw/zinc/23/88/64/1066238864.db2.gz JTBNZVATTFQSFD-INIZCTEOSA-N 0 0 566.474 1.611 20 30 KDEDRN CCOCCCNC(=O)C(C#N)=c1sc(=Cc2cc(Br)c(O)c(OC)c2)c(=O)n1C[C@H]1CCCO1 ZINC000514296647 1066239127 /nfs/dbraw/zinc/23/91/27/1066239127.db2.gz JTBNZVATTFQSFD-MRXNPFEDSA-N 0 0 566.474 1.611 20 30 KDEDRN CCOCCCn1c(=O)c(=Cc2ccccc2Br)sc1=C(C#N)C(=O)N1CCN(CC)CC1 ZINC000514296748 1066238154 /nfs/dbraw/zinc/23/81/54/1066238154.db2.gz KOIHILMXGCIPCF-UHFFFAOYSA-N 0 0 533.492 1.766 20 30 KDEDRN CCOCCCNC(=O)C(C#N)=c1sc(=Cc2cccc(OC)c2OC)c(=O)n1C[C@H]1CCCO1 ZINC000514296765 1066238303 /nfs/dbraw/zinc/23/83/03/1066238303.db2.gz KQNQAKSIZDGAOF-GOSISDBHSA-N 0 0 501.605 1.152 20 30 KDEDRN CCOCCCNC(=O)C(C#N)=c1sc(=Cc2cccc(OC)c2OC)c(=O)n1C[C@@H]1CCCO1 ZINC000514296783 1066238206 /nfs/dbraw/zinc/23/82/06/1066238206.db2.gz KQNQAKSIZDGAOF-SFHVURJKSA-N 0 0 501.605 1.152 20 30 KDEDRN CCN1CCN(C(=O)C(C#N)=c2sc(=Cc3ccc(OC(F)F)c(OC)c3)c(=O)n2C[C@H]2CCCO2)CC1 ZINC000514296813 1066237599 /nfs/dbraw/zinc/23/75/99/1066237599.db2.gz KTOYWOJIUFXSFC-GOSISDBHSA-N 0 0 548.612 1.366 20 30 KDEDRN CCN1CCN(C(=O)C(C#N)=c2sc(=Cc3ccc(OC(F)F)c(OC)c3)c(=O)n2C[C@@H]2CCCO2)CC1 ZINC000514296821 1066237631 /nfs/dbraw/zinc/23/76/31/1066237631.db2.gz KTOYWOJIUFXSFC-SFHVURJKSA-N 0 0 548.612 1.366 20 30 KDEDRN CCOCCCn1c(=O)c(=Cc2ccc(Cl)cc2Cl)sc1=C(C#N)C(=O)NCCN1CCOCC1 ZINC000514296855 1066237500 /nfs/dbraw/zinc/23/75/00/1066237500.db2.gz LHIATPLPZSQFKN-UHFFFAOYSA-N 0 0 539.485 1.595 20 30 KDEDRN N#CC(C(=O)NCCN1CCOCC1)=c1sc(=Cc2cccc(NC(=O)c3ccc(Cl)cc3)c2)c(=O)n1CCN1CCOCC1 ZINC000514296860 1066237430 /nfs/dbraw/zinc/23/74/30/1066237430.db2.gz LKMHLHRSPGMXFH-UHFFFAOYSA-N 0 0 651.189 1.099 20 30 KDEDRN CCOCCCn1c(=O)c(=Cc2ccccc2Br)sc1=C(C#N)C(=O)NCCCOC ZINC000514296968 1066236862 /nfs/dbraw/zinc/23/68/62/1066236862.db2.gz LSESJFNJQWTSEE-UHFFFAOYSA-N 0 0 508.438 1.755 20 30 KDEDRN CCOCCCNC(=O)C(C#N)=c1sc(=Cc2ccc(OCc3ccccc3)cc2)c(=O)n1CCN1CCOCC1 ZINC000514296970 1066237073 /nfs/dbraw/zinc/23/70/73/1066237073.db2.gz LVAUVBOYMOPNIT-UHFFFAOYSA-N 0 0 576.719 1.867 20 30 KDEDRN COc1cc(C=c2sc(=C(C#N)C(=O)NC3CC3)n(C[C@@H]3CCCO3)c2=O)cc(Br)c1O ZINC000514297057 1066236478 /nfs/dbraw/zinc/23/64/78/1066236478.db2.gz MUQCXIWRMYUTSD-AWEZNQCLSA-N 0 0 520.405 1.347 20 30 KDEDRN COc1cc(C=c2sc(=C(C#N)C(=O)NC3CC3)n(C[C@H]3CCCO3)c2=O)cc(Br)c1O ZINC000514297060 1066236202 /nfs/dbraw/zinc/23/62/02/1066236202.db2.gz MUQCXIWRMYUTSD-CQSZACIVSA-N 0 0 520.405 1.347 20 30 KDEDRN N#CC(c1nnc2n1CCCCC2)=c1sc(=Cc2ccc([N+](=O)[O-])cc2)c(=O)n1CCN1CCOCC1 ZINC000514297078 1066236353 /nfs/dbraw/zinc/23/63/53/1066236353.db2.gz MYIDXEDLDVWUFM-UHFFFAOYSA-N 0 0 521.603 1.019 20 30 KDEDRN COc1cccc(C=c2sc(=C(C#N)C(=O)N[C@@H]3CCCC[C@H]3C)n(CCN3CCOCC3)c2=O)c1 ZINC000514297093 1066235770 /nfs/dbraw/zinc/23/57/70/1066235770.db2.gz NFUUTGGAGGBRBK-AUSIDOKSSA-N 0 0 510.660 1.449 20 30 KDEDRN COc1cccc(C=c2sc(=C(C#N)C(=O)N[C@H]3CCCC[C@@H]3C)n(CCN3CCOCC3)c2=O)c1 ZINC000514297097 1066235669 /nfs/dbraw/zinc/23/56/69/1066235669.db2.gz NFUUTGGAGGBRBK-CVDCTZTESA-N 0 0 510.660 1.449 20 30 KDEDRN COc1cccc(C=c2sc(=C(C#N)C(=O)N[C@@H]3CCCC[C@@H]3C)n(CCN3CCOCC3)c2=O)c1 ZINC000514297099 1066235779 /nfs/dbraw/zinc/23/57/79/1066235779.db2.gz NFUUTGGAGGBRBK-WMZHIEFXSA-N 0 0 510.660 1.449 20 30 KDEDRN 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