smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C([O-])c1cc(NS(=O)(=O)c2ccccc2Cl)cnc1N1CCCC1 ZINC000064843334 205197544 /nfs/dbraw/zinc/19/75/44/205197544.db2.gz HAZGDMGFVHGXMF-UHFFFAOYSA-N -1 1 381.841 2.834 10 0 GFAEMM O=C(c1ccc(I)c([O-])c1)N1CCO[C@@H]2CCCC[C@@H]21 ZINC000230889337 553065752 /nfs/dbraw/zinc/06/57/52/553065752.db2.gz DGLQBEKQGDVFQT-GXTWGEPZSA-N -1 1 387.217 2.780 10 0 GFAEMM O=S(=O)([N-]C[C@H]1CCCC[C@H]1O)c1cc(Br)c(F)cc1F ZINC000121351814 551232849 /nfs/dbraw/zinc/23/28/49/551232849.db2.gz PDMOIXSEKPCWER-PRHODGIISA-N -1 1 384.242 2.557 10 0 GFAEMM CCO[C@H]1C[C@H](NC(=O)c2ccc(Br)c([O-])c2)C12CCOCC2 ZINC000186453545 552388192 /nfs/dbraw/zinc/38/81/92/552388192.db2.gz XYJDNLVXDWIPNL-GJZGRUSLSA-N -1 1 384.270 2.859 10 0 GFAEMM C[C@H]1CC(CNC(=O)c2cc(I)ccc2[O-])C[C@H](C)O1 ZINC000436747737 563679035 /nfs/dbraw/zinc/67/90/35/563679035.db2.gz MYRSDJONEOZSBB-UWVGGRQHSA-N -1 1 389.233 2.930 10 0 GFAEMM O=C([N-]S(=O)(=O)CCSc1ccccc1)c1cn[nH]c1-c1ccsc1 ZINC000187440108 655374306 /nfs/dbraw/zinc/37/43/06/655374306.db2.gz YZKQGDWDXUMSQR-UHFFFAOYSA-N -1 1 393.515 2.990 10 0 GFAEMM Cc1cc(C)c(S(=O)(=O)[N-]c2c(C)nc(N3CCOCC3)nc2C)c(C)c1 ZINC000224303354 136206720 /nfs/dbraw/zinc/20/67/20/136206720.db2.gz AMTHACOXXNPWHB-UHFFFAOYSA-N -1 1 390.509 2.656 10 0 GFAEMM COC(=O)c1coc(S(=O)(=O)[N-][C@@H](C)c2cccc(Br)c2)c1 ZINC000151738179 551420532 /nfs/dbraw/zinc/42/05/32/551420532.db2.gz BQLXNTPTWGHVTM-VIFPVBQESA-N -1 1 388.239 2.868 10 0 GFAEMM COc1ccc(-c2n[n-]c(=S)n2CCC(=O)N2CCS[C@@H](C)C2)cc1 ZINC000170901763 551642952 /nfs/dbraw/zinc/64/29/52/551642952.db2.gz YGDAQAVYQJJTNH-LBPRGKRZSA-N -1 1 378.523 2.970 10 0 GFAEMM CC[N@H+]1CCC[C@@H](NS(=O)(=O)c2cc(Cl)ccc2O[C@H](C)COC)C1 ZINC000248712396 553133951 /nfs/dbraw/zinc/13/39/51/553133951.db2.gz QJQQKHJYKFCCBU-UKRRQHHQSA-N -1 1 390.933 2.516 10 0 GFAEMM Cc1nc(C)n(C[C@H]2CCCN(C(=O)c3ccc(Br)cc3[O-])C2)n1 ZINC000116977498 655258097 /nfs/dbraw/zinc/25/80/97/655258097.db2.gz LCGCRDBBFCQJMF-ZDUSSCGKSA-N -1 1 393.285 2.915 10 0 GFAEMM CC(C)c1nc(C2([N-]S(=O)(=O)c3cc(Cl)cnc3N)CCCC2)no1 ZINC000155431842 551499422 /nfs/dbraw/zinc/49/94/22/551499422.db2.gz VEYHZSNWYNJERM-UHFFFAOYSA-N -1 1 385.877 2.571 10 0 GFAEMM CCC[C@H](C(=O)Nc1cccc(S(=O)(=O)[N-]c2nccs2)c1)N(C)C ZINC000179715682 552200848 /nfs/dbraw/zinc/20/08/48/552200848.db2.gz CUQILHODYDBOLL-CQSZACIVSA-N -1 1 382.511 2.613 10 0 GFAEMM CCOC(=O)[C@H]([N-]S(=O)(=O)c1cn(C(C)C)cn1)c1ccc(Cl)cc1 ZINC000192989603 552979493 /nfs/dbraw/zinc/97/94/93/552979493.db2.gz NAHSAJOZLCQFFE-OAHLLOKOSA-N -1 1 385.873 2.700 10 0 GFAEMM CC(C)c1nnc2n1C[C@H](NC(=O)c1cc(Br)ccc1[O-])CC2 ZINC000195265911 553043076 /nfs/dbraw/zinc/04/30/76/553043076.db2.gz SLVKUNYKEFIHPW-LLVKDONJSA-N -1 1 379.258 2.614 10 0 GFAEMM C[C@H](CC[N-]S(=O)(=O)c1cc(F)c(F)cc1F)NC(=O)OC(C)(C)C ZINC000170940424 655147446 /nfs/dbraw/zinc/14/74/46/655147446.db2.gz KGFQNIBKAYEEAY-SECBINFHSA-N -1 1 382.404 2.686 10 0 GFAEMM CCn1cnnc1[C@@H]1CCCN(C(=O)c2cc(Br)ccc2[O-])C1 ZINC000109855486 655153497 /nfs/dbraw/zinc/15/34/97/655153497.db2.gz IWQQWAIDAGUNDQ-LLVKDONJSA-N -1 1 379.258 2.786 10 0 GFAEMM O=S(=O)([N-][C@H](Cc1ccccc1)C(F)(F)F)c1cnn(CC(F)F)c1 ZINC000188184443 552437988 /nfs/dbraw/zinc/43/79/88/552437988.db2.gz SHFRUMYGQOKUGB-GFCCVEGCSA-N -1 1 383.342 2.600 10 0 GFAEMM CCn1cnnc1[C@@H]1CCCN(C(=O)c2ccc(Br)cc2[O-])C1 ZINC000109854587 655153621 /nfs/dbraw/zinc/15/36/21/655153621.db2.gz GNDCDBOQZIORDC-LLVKDONJSA-N -1 1 379.258 2.786 10 0 GFAEMM O=S(=O)([N-][C@H](CO)c1ccccc1)c1cc(Br)c(F)cc1F ZINC000158470623 551552099 /nfs/dbraw/zinc/55/20/99/551552099.db2.gz KMNKFJXUKLSNAJ-CYBMUJFWSA-N -1 1 392.221 2.739 10 0 GFAEMM C[C@@H]1CN2CCC[C@@H]2CN1S(=O)(=O)c1cc(C(=O)[O-])cc(Cl)c1Cl ZINC000185151233 552355313 /nfs/dbraw/zinc/35/53/13/552355313.db2.gz LUFRPVYPKVKDNZ-MWLCHTKSSA-N -1 1 393.292 2.549 10 0 GFAEMM CC[N@H+]1CCC[C@H](NS(=O)(=O)c2cc(Cl)ccc2O[C@H](C)COC)C1 ZINC000248712392 553133754 /nfs/dbraw/zinc/13/37/54/553133754.db2.gz QJQQKHJYKFCCBU-HIFRSBDPSA-N -1 1 390.933 2.516 10 0 GFAEMM CCn1cnnc1C1CCN(C(=O)c2ccc(Br)cc2[O-])CC1 ZINC000107352046 655120135 /nfs/dbraw/zinc/12/01/35/655120135.db2.gz VQLVIZBBTPFSBR-UHFFFAOYSA-N -1 1 379.258 2.786 10 0 GFAEMM O=C(c1cc(Br)ccc1[O-])N1CCC(Nc2cccnn2)CC1 ZINC000109636477 655149636 /nfs/dbraw/zinc/14/96/36/655149636.db2.gz QNVXCBBNWDHARA-UHFFFAOYSA-N -1 1 377.242 2.661 10 0 GFAEMM CC[C@@H](Cc1ccccc1Br)C(=O)N1CCC[C@H]1c1nn[n-]n1 ZINC000900394010 663714119 /nfs/dbraw/zinc/71/41/19/663714119.db2.gz SWVXXAQLSGZNTP-FZMZJTMJSA-N -1 1 378.274 2.895 10 0 GFAEMM CC[C@@H](Cc1ccccc1Br)C(=O)N1CCC[C@@H]1c1nn[n-]n1 ZINC000900394013 663714142 /nfs/dbraw/zinc/71/41/42/663714142.db2.gz SWVXXAQLSGZNTP-SMDDNHRTSA-N -1 1 378.274 2.895 10 0 GFAEMM CC(=O)c1cccc([N-]S(=O)(=O)c2ccc(N3C(=O)CCCC3=O)cc2)c1 ZINC000012202532 204381882 /nfs/dbraw/zinc/38/18/82/204381882.db2.gz PMNAWZONGIUTQL-UHFFFAOYSA-N -1 1 386.429 2.734 10 0 GFAEMM O=C(c1ccc(Br)c([O-])c1)N1CCC(Nc2cccnn2)CC1 ZINC000152958318 551443919 /nfs/dbraw/zinc/44/39/19/551443919.db2.gz WIFDYQRKKOBANL-UHFFFAOYSA-N -1 1 377.242 2.661 10 0 GFAEMM CCOC(=O)[C@@H]([N-]S(=O)(=O)c1cn(C(C)C)cn1)c1ccc(Cl)cc1 ZINC000192989614 552979728 /nfs/dbraw/zinc/97/97/28/552979728.db2.gz NAHSAJOZLCQFFE-HNNXBMFYSA-N -1 1 385.873 2.700 10 0 GFAEMM O=C(c1ccc(I)c([O-])c1)N1CCO[C@H]2CCCC[C@H]21 ZINC000230889352 553065517 /nfs/dbraw/zinc/06/55/17/553065517.db2.gz DGLQBEKQGDVFQT-OCCSQVGLSA-N -1 1 387.217 2.780 10 0 GFAEMM COc1ccc(CNC(=O)Cc2sc(NC3CCCCC3)nc2[O-])cc1 ZINC000017084672 207084827 /nfs/dbraw/zinc/08/48/27/207084827.db2.gz VZQNWPCTZYSUSN-MRXNPFEDSA-N -1 1 375.494 2.622 10 0 GFAEMM COc1ccc(NC(=O)CSc2nc(C)cc(=O)[n-]2)cc1Br ZINC000005581494 551098036 /nfs/dbraw/zinc/09/80/36/551098036.db2.gz CJSFIWCUEHSVMF-UHFFFAOYSA-N -1 1 384.255 2.580 10 0 GFAEMM CC(C)(C)c1csc([C@@H]2CN(CCC[N-]C(=O)C(F)(F)F)CCO2)n1 ZINC000154791133 551482977 /nfs/dbraw/zinc/48/29/77/551482977.db2.gz JMRTXMFNHFOATI-NSHDSACASA-N -1 1 379.448 2.883 10 0 GFAEMM Cc1cc(S(=O)(=O)[N-]C(=O)c2cn[nH]c2-c2ccsc2)c(F)cc1F ZINC000187451431 655374583 /nfs/dbraw/zinc/37/45/83/655374583.db2.gz IIDDXIMENZYRIL-UHFFFAOYSA-N -1 1 383.401 2.844 10 0 GFAEMM C[C@@H]1CN2CCC[C@H]2CN1S(=O)(=O)c1cc(C(=O)[O-])cc(Cl)c1Cl ZINC000248874594 553136108 /nfs/dbraw/zinc/13/61/08/553136108.db2.gz LUFRPVYPKVKDNZ-KOLCDFICSA-N -1 1 393.292 2.549 10 0 GFAEMM CC(C)c1nc2n(n1)C[C@@H](NC(=O)c1ccc(Br)c([O-])c1)CC2 ZINC000153966233 551464112 /nfs/dbraw/zinc/46/41/12/551464112.db2.gz HIWQJJMLHQDBFL-NSHDSACASA-N -1 1 379.258 2.614 10 0 GFAEMM Cc1cc(C)n(C[C@H]2CN(C(=O)c3ccc(Br)cc3[O-])CCO2)n1 ZINC000111621732 655174392 /nfs/dbraw/zinc/17/43/92/655174392.db2.gz WVBXVJUAYZKZMD-CQSZACIVSA-N -1 1 394.269 2.509 10 0 GFAEMM CCO[C@H]1C[C@@H](NC(=O)c2cc(Br)ccc2[O-])C12CCOCC2 ZINC000187150993 552407997 /nfs/dbraw/zinc/40/79/97/552407997.db2.gz YVGDICAPGSNANK-CABCVRRESA-N -1 1 384.270 2.859 10 0 GFAEMM CC(C)c1nnc2n1C[C@H](NC(=O)c1ccc(Br)cc1[O-])CC2 ZINC000195405221 553047779 /nfs/dbraw/zinc/04/77/79/553047779.db2.gz XVEBBMDMZNMWDJ-LLVKDONJSA-N -1 1 379.258 2.614 10 0 GFAEMM COc1cccc(-c2cccc(C(=O)N3CCc4nc[nH]c4[C@H]3C(=O)[O-])c2)c1 ZINC000096131436 208267411 /nfs/dbraw/zinc/26/74/11/208267411.db2.gz PDEWLAOEHLLJLZ-IBGZPJMESA-N -1 1 377.400 2.910 10 0 GFAEMM O=C([O-])[C@@H]1CCCN(Cc2nnn(-c3ccc(F)cc3)c2-c2ccncc2)C1 ZINC000057345182 526272512 /nfs/dbraw/zinc/27/25/12/526272512.db2.gz GBLFMHUZBWAWDT-OAHLLOKOSA-N -1 1 381.411 2.765 10 0 GFAEMM COc1cccc([N-]S(=O)(=O)c2ccc3c4c2CC(=O)N4C[C@@H](C)S3)c1 ZINC000006867718 570655649 /nfs/dbraw/zinc/65/56/49/570655649.db2.gz CVSKNKAWMWWBIX-LLVKDONJSA-N -1 1 390.486 2.879 10 0 GFAEMM O=S(=O)([N-][C@@H]1COc2ccccc21)c1cc(Br)cnc1Cl ZINC000058506958 654818999 /nfs/dbraw/zinc/81/89/99/654818999.db2.gz HOFLZCJYTFWIIY-SNVBAGLBSA-N -1 1 389.658 2.910 10 0 GFAEMM CN(C(=O)c1ccc(Br)cc1[O-])[C@H]1CCCN(c2cccnn2)C1 ZINC000179590775 552197020 /nfs/dbraw/zinc/19/70/20/552197020.db2.gz XJOIMDAWTPQDCG-ZDUSSCGKSA-N -1 1 391.269 2.686 10 0 GFAEMM CC(=O)Nc1ccc(S(=O)(=O)[N-]c2ccc(Br)cc2N)cc1 ZINC000226347696 553061645 /nfs/dbraw/zinc/06/16/45/553061645.db2.gz KXDHUSTZMVZBEN-UHFFFAOYSA-N -1 1 384.255 2.791 10 0 GFAEMM Cc1cc(C)n(C[C@@H]2CN(C(=O)c3cc(Br)ccc3[O-])CCO2)n1 ZINC000111621857 655174380 /nfs/dbraw/zinc/17/43/80/655174380.db2.gz RNVGFVPVOAGLLZ-AWEZNQCLSA-N -1 1 394.269 2.509 10 0 GFAEMM O=C([O-])[C@H]1CCCN(Cc2nnn(-c3ccccc3F)c2-c2ccncc2)C1 ZINC000057345058 526322463 /nfs/dbraw/zinc/32/24/63/526322463.db2.gz XDLCRPYXMSRQMN-HNNXBMFYSA-N -1 1 381.411 2.765 10 0 GFAEMM CCC[C@@H](C(=O)Nc1cccc(S(=O)(=O)[N-]c2nccs2)c1)N(C)C ZINC000179715671 552201017 /nfs/dbraw/zinc/20/10/17/552201017.db2.gz CUQILHODYDBOLL-AWEZNQCLSA-N -1 1 382.511 2.613 10 0 GFAEMM CCO[C@H]1C[C@@H]([N-]S(=O)(=O)c2c(F)cccc2Cl)C12CCOCC2 ZINC000185144672 552355251 /nfs/dbraw/zinc/35/52/51/552355251.db2.gz ZOAXIKLPNIVUHY-KGLIPLIRSA-N -1 1 377.865 2.732 10 0 GFAEMM C[C@H]1CN2CCC[C@@H]2CN1S(=O)(=O)c1cc(Cl)c(Cl)c(C(=O)[O-])c1 ZINC000185151725 552355969 /nfs/dbraw/zinc/35/59/69/552355969.db2.gz ITTDSNNFEHXGQH-VHSXEESVSA-N -1 1 393.292 2.549 10 0 GFAEMM CCO[C@@H]1C[C@@H](NC(=O)c2cc(Br)ccc2[O-])C12CCOCC2 ZINC000187150976 552407739 /nfs/dbraw/zinc/40/77/39/552407739.db2.gz YVGDICAPGSNANK-HUUCEWRRSA-N -1 1 384.270 2.859 10 0 GFAEMM C[C@H]1CN2CCC[C@H]2CN1S(=O)(=O)c1cc(Cl)c(Cl)c(C(=O)[O-])c1 ZINC000248868202 553136259 /nfs/dbraw/zinc/13/62/59/553136259.db2.gz ITTDSNNFEHXGQH-UWVGGRQHSA-N -1 1 393.292 2.549 10 0 GFAEMM CN(c1cccnn1)C1CCN(C(=O)c2ccc(Br)cc2[O-])CC1 ZINC000109641872 655149647 /nfs/dbraw/zinc/14/96/47/655149647.db2.gz JWDILXKDCINILF-UHFFFAOYSA-N -1 1 391.269 2.686 10 0 GFAEMM CC[C@H](Cc1ccccc1Br)C(=O)N1CCC[C@@H]1c1nn[n-]n1 ZINC000900394009 663714113 /nfs/dbraw/zinc/71/41/13/663714113.db2.gz SWVXXAQLSGZNTP-BXUZGUMPSA-N -1 1 378.274 2.895 10 0 GFAEMM O=C([O-])C1CCN(Cc2nnn(-c3cc(F)cc(F)c3)c2-c2ccncc2)CC1 ZINC000057345235 527565435 /nfs/dbraw/zinc/56/54/35/527565435.db2.gz CMVYXYMAYRRSCP-UHFFFAOYSA-N -1 1 399.401 2.904 10 0 GFAEMM Cc1nc2nc(S(=O)(=O)Cc3nccn3C(C)C)[n-]c2cc1Br ZINC000152040262 551425213 /nfs/dbraw/zinc/42/52/13/551425213.db2.gz LWLWRSOCDPXZNK-UHFFFAOYSA-N -1 1 398.286 2.780 10 0 GFAEMM Cc1[n-]c2nc(S(=O)(=O)Cc3nccn3C(C)C)nc-2cc1Br ZINC000152040262 551425216 /nfs/dbraw/zinc/42/52/16/551425216.db2.gz LWLWRSOCDPXZNK-UHFFFAOYSA-N -1 1 398.286 2.780 10 0 GFAEMM CCn1cnnc1[C@H]1CCCN(C(=O)c2ccc(Br)c([O-])c2)C1 ZINC000153466148 551453111 /nfs/dbraw/zinc/45/31/11/551453111.db2.gz RZCHBAWJFNRMGC-LBPRGKRZSA-N -1 1 379.258 2.786 10 0 GFAEMM CC(C)c1nnc2n1C[C@H](NC(=O)c1ccc(Br)c([O-])c1)CC2 ZINC000179149408 552185715 /nfs/dbraw/zinc/18/57/15/552185715.db2.gz OIKBYNDNMVCLKK-LLVKDONJSA-N -1 1 379.258 2.614 10 0 GFAEMM O=C(c1cc(I)ccc1[O-])N1CCO[C@@H]2CCCC[C@@H]21 ZINC000193594013 552997414 /nfs/dbraw/zinc/99/74/14/552997414.db2.gz BJNQRBKFUVYJRW-GXTWGEPZSA-N -1 1 387.217 2.780 10 0 GFAEMM 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C[C@H]1CN(C(=O)c2ccc(S(=O)(=O)[N-]c3ccc(F)cc3)cc2)C[C@H](C)O1 ZINC000017327259 210209287 /nfs/dbraw/zinc/20/92/87/210209287.db2.gz LHTCQWMISQDUAU-KBPBESRZSA-N -1 1 392.452 2.876 10 0 GFAEMM Cc1ccc(N2CCCCS2(=O)=O)cc1S(=O)(=O)[N-]c1cccc(F)c1 ZINC000012209373 209921056 /nfs/dbraw/zinc/92/10/56/209921056.db2.gz QZVRSQKXOMUHPN-UHFFFAOYSA-N -1 1 398.481 2.865 10 0 GFAEMM C[N-]S(=O)(=O)c1cc(C(=O)N[C@H](C)c2ccc(Cl)c(Cl)c2)co1 ZINC000159266341 551563039 /nfs/dbraw/zinc/56/30/39/551563039.db2.gz AQCCXIHVMBVNIO-MRVPVSSYSA-N -1 1 377.249 2.986 10 0 GFAEMM CC[N@H+]1CCC[C@H](NS(=O)(=O)c2cc(C(=O)OC)c(Cl)cc2Cl)C1 ZINC000175236137 655216002 /nfs/dbraw/zinc/21/60/02/655216002.db2.gz AMSIGHPKMPVHHY-JTQLQIEISA-N -1 1 395.308 2.543 10 0 GFAEMM CC(C)c1nnc2n1C[C@@H](NC(=O)c1ccc(Br)c([O-])c1)CC2 ZINC000179149417 552185770 /nfs/dbraw/zinc/18/57/70/552185770.db2.gz OIKBYNDNMVCLKK-NSHDSACASA-N -1 1 379.258 2.614 10 0 GFAEMM CC(=O)NCCCc1nc(-c2ccccc2)[n-]c(=O)c1NC(=O)c1ccccc1 ZINC000006456773 570426652 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COC(=O)C[C@H](NC(=O)c1cncc([O-])c1)c1cccc(Br)c1 ZINC000109956233 655154620 /nfs/dbraw/zinc/15/46/20/655154620.db2.gz HHTXANMZKVMKNB-AWEZNQCLSA-N -1 1 379.210 2.584 10 0 GFAEMM O=C([N-]S(=O)(=O)c1cc(Cl)sc1Cl)c1[nH]nc2c1CCCC2 ZINC000120322130 655335108 /nfs/dbraw/zinc/33/51/08/655335108.db2.gz AEKXYOHIPOSGIT-UHFFFAOYSA-N -1 1 380.278 2.776 10 0 GFAEMM COC(=O)c1cccc(OCc2ccccc2)c1[N-]S(=O)(=O)NC(C)C ZINC000504677692 534280418 /nfs/dbraw/zinc/28/04/18/534280418.db2.gz YNHUDTONFGSYLC-UHFFFAOYSA-N -1 1 378.450 2.707 10 0 GFAEMM CC[C@@H](Sc1nc(N)cc(=O)[n-]1)C(=O)Nc1nc(-c2ccccc2)cs1 ZINC000005580231 570447208 /nfs/dbraw/zinc/44/72/08/570447208.db2.gz MYPSVWWEKROPAO-GFCCVEGCSA-N -1 1 387.490 2.985 10 0 GFAEMM COc1cc([O-])c2c(c1)oc1c(c2=O)C[C@H](C(C)(C)O)Oc2cc(O)ccc2-1 ZINC000014635135 571717390 /nfs/dbraw/zinc/71/73/90/571717390.db2.gz CLBXZXANZHXYLN-QGZVFWFLSA-N -1 1 384.384 2.954 10 0 endogenous,in-man GFAEMM C[C@H](CC[N-]S(=O)(=O)c1ccc(F)c(F)c1F)NC(=O)OC(C)(C)C ZINC000195144013 655419149 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