smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CNC(=O)CCCN(C)S(=O)(=O)c1cc(C)c(Br)cc1C ZINC000159395491 531780230 /nfs/dbraw/zinc/78/02/30/531780230.db2.gz BSHONGPWHGAHBS-UHFFFAOYSA-N 0 0 377.304 2.213 20 70 GEIDRN Cc1ccccc1-c1nc(CS(=O)(=O)CCCS(=O)(=O)C(C)C)no1 ZINC000159382498 531780386 /nfs/dbraw/zinc/78/03/86/531780386.db2.gz NRBYCIXKNVAUMR-UHFFFAOYSA-N 0 0 386.495 2.173 20 70 GEIDRN O=S(=O)(N[C@H]1CCN(c2ccccn2)C1)c1cccc(Br)c1 ZINC000159367814 531780411 /nfs/dbraw/zinc/78/04/11/531780411.db2.gz CVKXBFCHAPAUAY-ZDUSSCGKSA-N 0 0 382.283 2.401 20 70 GEIDRN CCC(CC)NC(=O)[C@H](C)S(=O)(=O)Cc1noc(-c2scnc2C)n1 ZINC000159413008 531782301 /nfs/dbraw/zinc/78/23/01/531782301.db2.gz FNEMUAPIXYVMLE-JTQLQIEISA-N 0 0 386.499 2.110 20 70 GEIDRN COC[C@H](O)CNC(=O)c1cnn(-c2ccc(Cl)cc2)c1C(F)(F)F ZINC000159472208 531783216 /nfs/dbraw/zinc/78/32/16/531783216.db2.gz IPBNSSUUKOUELC-LLVKDONJSA-N 0 0 377.750 2.282 20 70 GEIDRN O=C(CS[C@@H]1CCS(=O)(=O)C1)NC[C@@H]1C[C@@]12CCCc1ccccc12 ZINC000159398107 531779418 /nfs/dbraw/zinc/77/94/18/531779418.db2.gz HQQBDMJRFFOSBE-FCEWJHQRSA-N 0 0 379.547 2.317 20 70 GEIDRN O=S(=O)(NC[C@@H](O)COc1ccc(F)cc1)c1ccc(F)cc1Cl ZINC000159989905 531801278 /nfs/dbraw/zinc/80/12/78/531801278.db2.gz HDLJZXQIKVWCKA-GFCCVEGCSA-N 0 0 377.796 2.336 20 70 GEIDRN O=S(=O)(NC[C@H](O)COc1cccc(Cl)c1Cl)c1cccnc1 ZINC000160017381 531801376 /nfs/dbraw/zinc/80/13/76/531801376.db2.gz SASNDVOLCRTCGQ-JTQLQIEISA-N 0 0 377.249 2.107 20 70 GEIDRN O=S(=O)(NCCNc1nccc(C(F)(F)F)n1)c1cc(F)ccc1F ZINC000159588166 531784867 /nfs/dbraw/zinc/78/48/67/531784867.db2.gz FWNYWKULIPPPSL-UHFFFAOYSA-N 0 0 382.314 2.164 20 70 GEIDRN Cc1cc(S(=O)(=O)NCCNc2nccc(C(F)(F)F)n2)ccc1F ZINC000159590478 531785810 /nfs/dbraw/zinc/78/58/10/531785810.db2.gz WSPOBXRZLRFFJY-UHFFFAOYSA-N 0 0 378.351 2.333 20 70 GEIDRN COC[C@H](O)CNC(=O)c1ccc(Oc2cccc(Br)c2)nc1 ZINC000159523867 531786536 /nfs/dbraw/zinc/78/65/36/531786536.db2.gz IBPDNHRBXUSROM-CYBMUJFWSA-N 0 0 381.226 2.374 20 70 GEIDRN O=S(=O)(c1cccc(Cl)c1Cl)N1CCN(Cc2csnn2)CC1 ZINC000159531082 531786731 /nfs/dbraw/zinc/78/67/31/531786731.db2.gz YYDLOVATTLBPPY-UHFFFAOYSA-N 0 0 393.321 2.351 20 70 GEIDRN CCNC(=O)NC(=O)CNc1cc(I)ccc1Cl ZINC000159554744 531786778 /nfs/dbraw/zinc/78/67/78/531786778.db2.gz UXOUXALMFKLCLX-UHFFFAOYSA-N 0 0 381.601 2.202 20 70 GEIDRN COC(=O)Cn1cc([C@H](C)OC(=O)c2cccc(C)c2Br)nn1 ZINC000159589306 531786807 /nfs/dbraw/zinc/78/68/07/531786807.db2.gz RQYDOIVNICCPBW-JTQLQIEISA-N 0 0 382.214 2.440 20 70 GEIDRN Cc1nc(-c2cccs2)ccc1C(=O)NC[C@@H]1CCN(S(C)(=O)=O)C1 ZINC000159633104 531787133 /nfs/dbraw/zinc/78/71/33/531787133.db2.gz OAHRVGWLXOQRBD-ZDUSSCGKSA-N 0 0 379.507 2.130 20 70 GEIDRN Cc1nc(-c2cccs2)ccc1C(=O)NC[C@H]1CCN(S(C)(=O)=O)C1 ZINC000159633250 531787503 /nfs/dbraw/zinc/78/75/03/531787503.db2.gz OAHRVGWLXOQRBD-CYBMUJFWSA-N 0 0 379.507 2.130 20 70 GEIDRN COC[C@H](NC(=O)c1cc(S(C)(=O)=O)cc(Br)c1C)C1CC1 ZINC000159620113 531787933 /nfs/dbraw/zinc/78/79/33/531787933.db2.gz WRYWVIQANWNIKH-AWEZNQCLSA-N 0 0 390.299 2.316 20 70 GEIDRN O=S(=O)(Cc1ccccc1F)NCCNc1nccc(C(F)(F)F)n1 ZINC000159591774 531788603 /nfs/dbraw/zinc/78/86/03/531788603.db2.gz PZEOTYBYLATKCS-UHFFFAOYSA-N 0 0 378.351 2.166 20 70 GEIDRN O=C(NC[C@H]1CCCS1(=O)=O)N1CCc2c(Br)cccc2C1 ZINC000159672430 531790101 /nfs/dbraw/zinc/79/01/01/531790101.db2.gz JJJRVOFDTAILOT-GFCCVEGCSA-N 0 0 387.299 2.094 20 70 GEIDRN NC(=O)[C@@H]1CCCN(S(=O)(=O)c2c(Cl)cc(F)cc2Br)C1 ZINC000159651269 531790167 /nfs/dbraw/zinc/79/01/67/531790167.db2.gz MPJYXMMAOZQELE-SSDOTTSWSA-N 0 0 399.669 2.128 20 70 GEIDRN CC(=O)N1CCCc2cc(S(=O)(=O)N(C)CCc3nccs3)ccc21 ZINC000159653652 531790468 /nfs/dbraw/zinc/79/04/68/531790468.db2.gz NYIKGMDLAVNNQW-UHFFFAOYSA-N 0 0 379.507 2.305 20 70 GEIDRN C[C@H](C(=O)NC[C@H](O)COc1ccccc1Br)C1CCOCC1 ZINC000159746475 531791067 /nfs/dbraw/zinc/79/10/67/531791067.db2.gz VRFILXKVXGXJJP-JSGCOSHPSA-N 0 0 386.286 2.368 20 70 GEIDRN C/C(=C/c1ccccc1Cl)C(=O)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1 ZINC000159723733 531791182 /nfs/dbraw/zinc/79/11/82/531791182.db2.gz WACVZFQHXKFMKF-OBEJXRGXSA-N 0 0 382.913 2.075 20 70 GEIDRN COCc1c(Br)cccc1NC(=O)C(=O)N[C@@H]1CCC[C@H]1OC ZINC000159750964 531791503 /nfs/dbraw/zinc/79/15/03/531791503.db2.gz UEPGQTXUAYZKSE-ZIAGYGMSSA-N 0 0 385.258 2.218 20 70 GEIDRN Cc1c(Br)cc(S(C)(=O)=O)cc1C(=O)N1C[C@H](C)OC[C@H]1C ZINC000159753281 531791664 /nfs/dbraw/zinc/79/16/64/531791664.db2.gz RCVKONQAGBBEKA-ZJUUUORDSA-N 0 0 390.299 2.410 20 70 GEIDRN C[C@H](Sc1nncn1C)C(=O)NC[C@H](O)c1c(Cl)cccc1Cl ZINC000160010398 531802100 /nfs/dbraw/zinc/80/21/00/531802100.db2.gz HOZXAOFSAPKCTA-KWQFWETISA-N 0 0 375.281 2.452 20 70 GEIDRN CN(Cc1cc(Br)ccc1F)C(=O)NC[C@H]1CCCS1(=O)=O ZINC000159758190 531791723 /nfs/dbraw/zinc/79/17/23/531791723.db2.gz ULPXCQCSXICXEE-GFCCVEGCSA-N 0 0 393.278 2.307 20 70 GEIDRN CCc1nn(C)c(OC)c1CN[C@H](C(N)=O)c1cccc(Br)c1 ZINC000159773990 531794517 /nfs/dbraw/zinc/79/45/17/531794517.db2.gz WVWCIVHZZBHWAD-AWEZNQCLSA-N 0 0 381.274 2.070 20 70 GEIDRN C[C@@H]1[C@@H](c2ccc(Br)cc2)OCCN1C(=O)CN1CSCC1=O ZINC000159851539 531795664 /nfs/dbraw/zinc/79/56/64/531795664.db2.gz DVZWFMVCKPSAGL-BZNIZROVSA-N 0 0 399.310 2.270 20 70 GEIDRN CNS(=O)(=O)c1ccc(Cl)c(C(=O)N[C@@H]2CCOC3(CCCC3)C2)c1 ZINC000159830545 531795959 /nfs/dbraw/zinc/79/59/59/531795959.db2.gz MKNZJNCZNCVRIR-GFCCVEGCSA-N 0 0 386.901 2.470 20 70 GEIDRN Cc1ccc(I)cc1C(=O)NC[C@@H](O)COCC1CC1 ZINC000159860793 531797572 /nfs/dbraw/zinc/79/75/72/531797572.db2.gz YIQNLPCYVJQMDY-CYBMUJFWSA-N 0 0 389.233 2.117 20 70 GEIDRN O=S(=O)(Cc1cc(Cl)ccc1F)NC[C@H](O)COc1ccc(F)cc1 ZINC000159964362 531799036 /nfs/dbraw/zinc/79/90/36/531799036.db2.gz MJGDBTMXABTWIN-AWEZNQCLSA-N 0 0 391.823 2.478 20 70 GEIDRN C[C@@H]1[C@@H](c2ccc(Br)cc2)OCCN1C(=O)c1nccnc1N ZINC000159920430 531799351 /nfs/dbraw/zinc/79/93/51/531799351.db2.gz ZONLZGIUWDJTBF-YGRLFVJLSA-N 0 0 377.242 2.424 20 70 GEIDRN Cc1ccc(NC(=O)NC[C@@H]2CCN(S(C)(=O)=O)C2)c(Br)c1 ZINC000159978027 531800295 /nfs/dbraw/zinc/80/02/95/531800295.db2.gz XMBNBEGTOPZETK-NSHDSACASA-N 0 0 390.303 2.161 20 70 GEIDRN C[C@H](c1cc(F)ccc1F)N(C)S(=O)(=O)N1CCC2(CC1)OCCO2 ZINC000160875867 531818211 /nfs/dbraw/zinc/81/82/11/531818211.db2.gz ORTCANRJIGZTGS-GFCCVEGCSA-N 0 0 376.425 2.041 20 70 GEIDRN C[C@@H](Oc1ccc(Br)cc1)C(=O)N1CCS(=O)(=O)C(C)(C)C1 ZINC000160126966 531806134 /nfs/dbraw/zinc/80/61/34/531806134.db2.gz ZNABDDFVKQZLMT-LLVKDONJSA-N 0 0 390.299 2.252 20 70 GEIDRN Cc1nnc(NC(=O)[C@H]2CC(=O)N(CCOc3ccccc3Cl)C2)s1 ZINC000160165475 531808154 /nfs/dbraw/zinc/80/81/54/531808154.db2.gz PUDGAHALDYDVNF-NSHDSACASA-N 0 0 380.857 2.366 20 70 GEIDRN CS(=O)(=O)N[C@@H]1CCC[C@@H]1CNC(=O)c1ccc(OC(F)(F)F)cc1 ZINC000160532940 531809988 /nfs/dbraw/zinc/80/99/88/531809988.db2.gz SSOHCDQXRDUJTB-DGCLKSJQSA-N 0 0 380.388 2.033 20 70 GEIDRN CS(=O)(=O)N[C@@H]1CCC[C@H]1CNC(=O)c1cnc(-c2ccccc2)s1 ZINC000160557722 531811265 /nfs/dbraw/zinc/81/12/65/531811265.db2.gz CXWWMDCZQFVUNK-UONOGXRCSA-N 0 0 379.507 2.258 20 70 GEIDRN O=C(Nc1ccnn1Cc1ccc(Cl)c(F)c1)N[C@@H]1CCS(=O)(=O)C1 ZINC000160597831 531812955 /nfs/dbraw/zinc/81/29/55/531812955.db2.gz LADPGWCUHGCQGV-LLVKDONJSA-N 0 0 386.836 2.033 20 70 GEIDRN COC[C@@H](O)CCNC(=O)CCOc1ccc(Cl)cc1Br ZINC000160803856 531817539 /nfs/dbraw/zinc/81/75/39/531817539.db2.gz AHSJUSMNBGMORN-NSHDSACASA-N 0 0 380.666 2.385 20 70 GEIDRN Cc1ccc(Br)cc1NC(=O)NC[C@@H]1CCN(S(C)(=O)=O)C1 ZINC000160986906 531823017 /nfs/dbraw/zinc/82/30/17/531823017.db2.gz CCTSZFNFOVEEJA-NSHDSACASA-N 0 0 390.303 2.161 20 70 GEIDRN O=S(=O)(NC[C@@H](O)Cc1ccccc1)c1cccc(OC(F)(F)F)c1 ZINC000161075899 531823456 /nfs/dbraw/zinc/82/34/56/531823456.db2.gz YXOIREWPGMHVCI-ZDUSSCGKSA-N 0 0 375.368 2.467 20 70 GEIDRN O=C(CCS(=O)(=O)NCCc1ccc(Cl)nc1)OCc1ccccc1 ZINC000161068897 531823731 /nfs/dbraw/zinc/82/37/31/531823731.db2.gz SEECVMBPUNUOEN-UHFFFAOYSA-N 0 0 382.869 2.330 20 70 GEIDRN CCS(=O)(=O)c1cccc(CC(=O)NCCOc2ccc(Cl)cn2)c1 ZINC000161109360 531824411 /nfs/dbraw/zinc/82/44/11/531824411.db2.gz YWARYNXSTSKZEZ-UHFFFAOYSA-N 0 0 382.869 2.266 20 70 GEIDRN COC[C@H](O)CCNC(=O)c1cc(C)n(-c2ccc(Br)cc2)n1 ZINC000161160492 531825476 /nfs/dbraw/zinc/82/54/76/531825476.db2.gz ONVKQIQGOLWVNN-CQSZACIVSA-N 0 0 382.258 2.070 20 70 GEIDRN CS(=O)(=O)c1ccc(-n2nnnc2COc2ccc(Cl)c(F)c2)cc1 ZINC000161138698 531825776 /nfs/dbraw/zinc/82/57/76/531825776.db2.gz JTEYVXGFZUNRAY-UHFFFAOYSA-N 0 0 382.804 2.437 20 70 GEIDRN COc1ccc(Br)c(CC(=O)N2CC(=O)N[C@H]3CCCC[C@@H]32)c1 ZINC000161195323 531826376 /nfs/dbraw/zinc/82/63/76/531826376.db2.gz LKVXPXMSGBVZCL-GJZGRUSLSA-N 0 0 381.270 2.270 20 70 GEIDRN CCN(C(=O)c1ccc2cc(Br)ccc2c1)[C@H]1CC(=O)NC1=O ZINC000161168252 531826933 /nfs/dbraw/zinc/82/69/33/531826933.db2.gz HKKPPPWVFPWGMD-AWEZNQCLSA-N 0 0 375.222 2.480 20 70 GEIDRN Cc1ccc(Br)cc1S(=O)(=O)N(CCO)Cc1cccnc1 ZINC000161208292 531827416 /nfs/dbraw/zinc/82/74/16/531827416.db2.gz KJMFLUPRTMMBNH-UHFFFAOYSA-N 0 0 385.283 2.336 20 70 GEIDRN CS(=O)(=O)NCCCNC(=O)Nc1ccc(Br)c(Cl)c1 ZINC000161242992 531827554 /nfs/dbraw/zinc/82/75/54/531827554.db2.gz LVJKIYFSILHUNF-UHFFFAOYSA-N 0 0 384.683 2.163 20 70 GEIDRN COC[C@H](O)CCNC(=O)c1cnn(-c2cccc(Br)c2)c1C ZINC000161240610 531827690 /nfs/dbraw/zinc/82/76/90/531827690.db2.gz QFLLNQVECXSCIY-CQSZACIVSA-N 0 0 382.258 2.070 20 70 GEIDRN CN(CCN1CCOCC1)C(=O)Cc1c[nH]c2cc(Br)ccc12 ZINC000161247144 531827715 /nfs/dbraw/zinc/82/77/15/531827715.db2.gz SYPSSQYUFRAESB-UHFFFAOYSA-N 0 0 380.286 2.264 20 70 GEIDRN O=C(CNC(=O)CC1CCCC1)NCc1cc2c(c(Br)c1)OCO2 ZINC000161221211 531827851 /nfs/dbraw/zinc/82/78/51/531827851.db2.gz CUZMJEJWIHUYKF-UHFFFAOYSA-N 0 0 397.269 2.491 20 70 GEIDRN Cc1cc(I)ccc1NC(=O)CN1CCC(C)(O)CC1 ZINC000161228004 531828201 /nfs/dbraw/zinc/82/82/01/531828201.db2.gz JPIRGMHTBSRCGP-UHFFFAOYSA-N 0 0 388.249 2.385 20 70 GEIDRN C[C@H](CO)N(C)S(=O)(=O)c1cc(Br)cc(C(F)(F)F)c1 ZINC000161264357 531829314 /nfs/dbraw/zinc/82/93/14/531829314.db2.gz WWGWBHXCBOIJLH-SSDOTTSWSA-N 0 0 376.194 2.469 20 70 GEIDRN CNS(=O)(=O)c1cc(C(=O)Nc2ccccc2OCC(F)(F)F)co1 ZINC000161301592 531829365 /nfs/dbraw/zinc/82/93/65/531829365.db2.gz PRIUIYRAZFIOAJ-UHFFFAOYSA-N 0 0 378.328 2.381 20 70 GEIDRN CC(C)(CNC(=O)Nc1ccnn1[C@@H]1CCS(=O)(=O)C1)c1cccs1 ZINC000160897438 531820043 /nfs/dbraw/zinc/82/00/43/531820043.db2.gz VYXRGAHGIITPNV-GFCCVEGCSA-N 0 0 382.511 2.404 20 70 GEIDRN CC(C)C[C@H](CO)NC(=O)c1ccc(S(=O)(=O)N2CCC(C)CC2)s1 ZINC000160905538 531821293 /nfs/dbraw/zinc/82/12/93/531821293.db2.gz QDSRBUIYZYWHAG-CQSZACIVSA-N 0 0 388.555 2.306 20 70 GEIDRN NS(=O)(=O)c1cc(Cl)c(F)c(C(=O)N2CCC[C@@H]2c2ccncc2)c1 ZINC000161301725 531830778 /nfs/dbraw/zinc/83/07/78/531830778.db2.gz GTEBYWRPIOJLBS-CQSZACIVSA-N 0 0 383.832 2.499 20 70 GEIDRN CCS(=O)(=O)c1cccc(CC(=O)Nc2nc3ccc(Cl)cn3n2)c1 ZINC000161331985 531831402 /nfs/dbraw/zinc/83/14/02/531831402.db2.gz MRMPAIMWCSULNN-UHFFFAOYSA-N 0 0 378.841 2.358 20 70 GEIDRN Cc1cc(NC(=O)N(CCO)[C@@H]2CCS(=O)(=O)C2)ccc1C(F)(F)F ZINC000161329030 531831834 /nfs/dbraw/zinc/83/18/34/531831834.db2.gz JTAPIJUWWMDPNN-GFCCVEGCSA-N 0 0 380.388 2.027 20 70 GEIDRN O=C(NCCNC(=O)c1ccccc1)NCc1ccc(O)c(Br)c1 ZINC000159441912 531781352 /nfs/dbraw/zinc/78/13/52/531781352.db2.gz ZAGYWZPUSHPYDR-UHFFFAOYSA-N 0 0 392.253 2.384 20 70 GEIDRN CN([C@@H]1CCSC1)S(=O)(=O)c1cccc(I)c1 ZINC000159430338 531781555 /nfs/dbraw/zinc/78/15/55/531781555.db2.gz KFQDJJRPAPCVEI-SNVBAGLBSA-N 0 0 383.276 2.417 20 70 GEIDRN CCCCCCNC(=O)CS(=O)(=O)Cc1noc(-c2scnc2C)n1 ZINC000159418152 531781988 /nfs/dbraw/zinc/78/19/88/531781988.db2.gz LWTHVSNUJVRKON-UHFFFAOYSA-N 0 0 386.499 2.113 20 70 GEIDRN COCCOCCCCNC(=O)C(=O)Nc1cc(Br)ccc1C ZINC000159426129 531782234 /nfs/dbraw/zinc/78/22/34/531782234.db2.gz FVLGXVFBJOTDEP-UHFFFAOYSA-N 0 0 387.274 2.255 20 70 GEIDRN COCCCNC(=O)CN(C)[C@@H](C)C(=O)Nc1ccc(Cl)c(Cl)c1 ZINC000159466277 531784063 /nfs/dbraw/zinc/78/40/63/531784063.db2.gz VWHGAEASWKNRCF-NSHDSACASA-N 0 0 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