smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)(C)[C@@H](N)C(=O)NCc1ccc(OC(F)(F)F)cc1 ZINC000072118275 191038731 /nfs/dbraw/zinc/03/87/31/191038731.db2.gz ZIKMKHHATJTMFS-NSHDSACASA-N 0 3 304.312 2.575 10 0 DFAEHN COC(=O)[C@@H](C)CN[C@@H](C)c1ccccc1Br ZINC000149038866 186046799 /nfs/dbraw/zinc/04/67/99/186046799.db2.gz YDSGYLNMHUENHK-UWVGGRQHSA-N 0 3 300.196 2.909 10 0 DFAEHN CCN(CC)CC(=O)N(CC)[C@H](C)COc1ccc(OC)cc1 ZINC000095865644 398657208 /nfs/dbraw/zinc/65/72/08/398657208.db2.gz BRZCERNUJPBMHV-OAHLLOKOSA-N 0 3 322.449 2.653 10 0 DFAEHN CCN1CCC[C@H]1CNC(=O)c1cc(Cl)c(C)cc1OC ZINC000003628573 181042882 /nfs/dbraw/zinc/04/28/82/181042882.db2.gz FERUQSPCONSSAR-LBPRGKRZSA-N 0 3 310.825 2.871 10 0 DFAEHN CN(C)C[C@H]1COC2(O1)c1ccccc1CCc1ccccc12 ZINC000004626628 181130709 /nfs/dbraw/zinc/13/07/09/181130709.db2.gz QZYFQEXKWXCXJQ-KRWDZBQOSA-N 0 3 309.409 2.963 10 0 in-man DFAEHN FC(F)(F)c1ccc(N2CCNCC2)c(Br)c1 ZINC000113149965 398738408 /nfs/dbraw/zinc/73/84/08/398738408.db2.gz YVWZVMNBOWYGPV-UHFFFAOYSA-N 0 3 309.129 2.878 10 0 DFAEHN CC[C@@H](C)[C@@H](N)C(=O)Nc1cc(C)n(-c2ccc(C)cc2)n1 ZINC000237010110 202119939 /nfs/dbraw/zinc/11/99/39/202119939.db2.gz MOCUYCXMQYXXQC-MLGOLLRUSA-N 0 3 300.406 2.801 10 0 DFAEHN CCOC(=O)C(C(=O)OCC)[C@@H](c1ccccc1)N(CC)CC ZINC000147237006 398912270 /nfs/dbraw/zinc/91/22/70/398912270.db2.gz OPDXJERANLVMGZ-MRXNPFEDSA-N 0 3 321.417 2.812 10 0 DFAEHN CC(C)(C)OC(=O)N1CCCC[C@@H]1CNc1cccc(N)n1 ZINC000150198063 398919889 /nfs/dbraw/zinc/91/98/89/398919889.db2.gz AWFPBSLHAIMQKF-GFCCVEGCSA-N 0 3 306.410 2.865 10 0 DFAEHN C[C@](N)(CC(F)(F)CO)c1cc(Br)ccc1F ZINC000091692718 193093145 /nfs/dbraw/zinc/09/31/45/193093145.db2.gz AYYAASGDEADLKX-JTQLQIEISA-N 0 3 312.129 2.780 10 0 DFAEHN CCCN(CCC)[C@@H](C)C(=O)Nc1cccc(C(N)=S)c1 ZINC000020007995 182177312 /nfs/dbraw/zinc/17/73/12/182177312.db2.gz PAVIZEZVDXWJDX-LBPRGKRZSA-N 0 3 307.463 2.770 10 0 DFAEHN CC(C)(C)OC(=O)N[C@@H](CN)c1ccccc1OC(F)F ZINC000020011543 182177617 /nfs/dbraw/zinc/17/76/17/182177617.db2.gz NBYDCFXRYVUFPY-JTQLQIEISA-N 0 3 302.321 2.813 10 0 DFAEHN c1cc(CN2CCC(Cn3cc(-c4ccccn4)nn3)CC2)co1 ZINC000020538723 182228706 /nfs/dbraw/zinc/22/87/06/182228706.db2.gz JAZHGCJKTBHGAM-UHFFFAOYSA-N 0 3 323.400 2.845 10 0 DFAEHN CC(C)(C)OC(=O)N[C@@H](CN)c1ccc(OC(F)F)cc1 ZINC000020552294 182230918 /nfs/dbraw/zinc/23/09/18/182230918.db2.gz BUWOICZCTJTPAB-NSHDSACASA-N 0 3 302.321 2.813 10 0 DFAEHN Cc1ccc(C[NH+]2CCC(c3nnc(-c4cnccn4)[n-]3)CC2)o1 ZINC000065287306 399241154 /nfs/dbraw/zinc/24/11/54/399241154.db2.gz NLOTYNNYWSHXCA-UHFFFAOYSA-N 0 3 324.388 2.543 10 0 DFAEHN Cc1ccc(CN2CCC(c3nc(-c4cnccn4)n[nH]3)CC2)o1 ZINC000065287306 399241157 /nfs/dbraw/zinc/24/11/57/399241157.db2.gz NLOTYNNYWSHXCA-UHFFFAOYSA-N 0 3 324.388 2.543 10 0 DFAEHN CN1CCN(CCC[C@H]2CCc3oc4ccncc4c3C2)CC1 ZINC000022922461 182341325 /nfs/dbraw/zinc/34/13/25/182341325.db2.gz BYYMYKMUJRQLQR-HNNXBMFYSA-N 0 3 313.445 2.960 10 0 DFAEHN COc1cc([C@H](CN)N2C[C@H](C)C[C@H](C)C2)cc(OC)c1OC ZINC000039789188 183021607 /nfs/dbraw/zinc/02/16/07/183021607.db2.gz JZRYDXXDJKDWLZ-GUTXKFCHSA-N 0 3 322.449 2.690 10 0 DFAEHN CCCNCc1cccc(Br)c1OCCOC ZINC000042411786 183265894 /nfs/dbraw/zinc/26/58/94/183265894.db2.gz DMRUNTVGIKIHQD-UHFFFAOYSA-N 0 3 302.212 2.974 10 0 DFAEHN Cc1cc(CN(C)[C@@H](CN)c2ccc(Br)cc2)no1 ZINC000042953758 183322017 /nfs/dbraw/zinc/32/20/17/183322017.db2.gz DYJOLUODJNOGLM-AWEZNQCLSA-N 0 3 324.222 2.877 10 0 DFAEHN CC(C)N(CCCO)[C@@H](CN)c1ccccc1Br ZINC000043093316 183336521 /nfs/dbraw/zinc/33/65/21/183336521.db2.gz UEQUXVWSVPOHEH-AWEZNQCLSA-N 0 3 315.255 2.542 10 0 DFAEHN CN1CCO[C@H](CNCc2ccc(-c3ccccc3)s2)C1 ZINC000105471952 194105469 /nfs/dbraw/zinc/10/54/69/194105469.db2.gz UTXXXBACXXBLBZ-OAHLLOKOSA-N 0 3 302.443 2.835 10 0 DFAEHN COCCNCc1ccc(Br)cc1N(C)C1CC1 ZINC000062735112 184251618 /nfs/dbraw/zinc/25/16/18/184251618.db2.gz TXINCZXRICWHHO-UHFFFAOYSA-N 0 3 313.239 2.784 10 0 DFAEHN CC(C)(C)OC(=O)NCCN1CCC[C@H]1c1cccc(N)c1 ZINC000616610920 399489348 /nfs/dbraw/zinc/48/93/48/399489348.db2.gz ZVSUICJDIBHADG-HNNXBMFYSA-N 0 3 305.422 2.930 10 0 DFAEHN CC(C)(C)OC(=O)NCCN1CCOC[C@@H](C(C)(C)C)C1 ZINC000616598850 399487635 /nfs/dbraw/zinc/48/76/35/399487635.db2.gz UCHQPHXZSJRDSE-ZDUSSCGKSA-N 0 3 300.443 2.506 10 0 DFAEHN CC(C)(C)OC(=O)Nc1ccccc1[C@H]1CCN(CCO)C1 ZINC000616613987 399490262 /nfs/dbraw/zinc/49/02/62/399490262.db2.gz YGLXILJBTXVJQK-ZDUSSCGKSA-N 0 3 306.406 2.815 10 0 DFAEHN CN(C(=O)OC(C)(C)C)c1ccccc1[C@H]1CCN(CCO)C1 ZINC000616613771 399490339 /nfs/dbraw/zinc/49/03/39/399490339.db2.gz QBCGSWFEOIUNLQ-AWEZNQCLSA-N 0 3 320.433 2.840 10 0 DFAEHN CC(C)(C)OC(=O)NCCN1CCC[C@H](c2cn[nH]c2)CC1 ZINC000616628627 399491437 /nfs/dbraw/zinc/49/14/37/399491437.db2.gz OIIKUYUOPYNOAF-ZDUSSCGKSA-N 0 3 308.426 2.504 10 0 DFAEHN CN(C(=O)OC(C)(C)C)c1cccc([C@H]2CN(C)CCN2)c1 ZINC000616632070 399492780 /nfs/dbraw/zinc/49/27/80/399492780.db2.gz KYAMXWSQIROCHB-OAHLLOKOSA-N 0 3 305.422 2.634 10 0 DFAEHN CN(C(=O)OC(C)(C)C)c1cccc([C@H]2CNCCN2C)c1 ZINC000616637632 399493826 /nfs/dbraw/zinc/49/38/26/399493826.db2.gz PUSDVMIMRNECGJ-OAHLLOKOSA-N 0 3 305.422 2.634 10 0 DFAEHN NC(=O)c1cccc([C@@H]2CCN(Cc3ccccc3)CCO2)c1 ZINC000616664699 399496677 /nfs/dbraw/zinc/49/66/77/399496677.db2.gz SSZVUGLLJWEEGM-SFHVURJKSA-N 0 3 310.397 2.749 10 0 DFAEHN CCO[C@@H](C)n1cc(-c2ccc(N)c(OCCN(C)C)c2)cn1 ZINC000504262799 257149086 /nfs/dbraw/zinc/14/90/86/257149086.db2.gz RTOUKJRJNDVKQU-ZDUSSCGKSA-N 0 3 318.421 2.628 10 0 DFAEHN CO[C@@H](C)c1nsc(NC[C@H]2NCCc3ccccc32)n1 ZINC000261613904 146246476 /nfs/dbraw/zinc/24/64/76/146246476.db2.gz FKQDXPKCLJLUON-GXFFZTMASA-N 0 3 304.419 2.544 10 0 DFAEHN Cc1nc2ccccn2c1CN1CCNC[C@H]1c1cccc(F)c1 ZINC000261613455 146247072 /nfs/dbraw/zinc/24/70/72/146247072.db2.gz CFDHIPWZHGMAFB-KRWDZBQOSA-N 0 3 324.403 2.928 10 0 DFAEHN CCc1cccc(NC(=O)CN2C[C@@H](c3ccccc3)[C@H](N)C2)c1 ZINC000261766356 146272959 /nfs/dbraw/zinc/27/29/59/146272959.db2.gz OMCAUVHZDWMAPW-RBUKOAKNSA-N 0 3 323.440 2.614 10 0 DFAEHN CCc1ccc([C@H]2CNCCN2C(=O)c2cnc(C3CC3)[nH]2)cc1 ZINC000262287572 146348077 /nfs/dbraw/zinc/34/80/77/146348077.db2.gz VOTFFMSIDGSQSY-QGZVFWFLSA-N 0 3 324.428 2.636 10 0 DFAEHN NCc1cc(-c2nc(Cc3ccc(Cl)cc3)no2)ccn1 ZINC000129694253 196068087 /nfs/dbraw/zinc/06/80/87/196068087.db2.gz HOTKMMVDQGKTRN-UHFFFAOYSA-N 0 3 300.749 2.835 10 0 DFAEHN C[NH+]1CCC2(CN(Cc3ccccc3Cl)C[C@@H]2C(=O)[O-])CC1 ZINC000008698690 425672660 /nfs/dbraw/zinc/67/26/60/425672660.db2.gz OIONAQTZLAFBHJ-CQSZACIVSA-N 0 3 322.836 2.568 10 0 DFAEHN CN1CCC2(CCN(Cc3cccc(O)c3)CC2)CCC1=O ZINC000257191001 427307801 /nfs/dbraw/zinc/30/78/01/427307801.db2.gz PGMITWOICUTSKP-UHFFFAOYSA-N 0 3 302.418 2.617 10 0 DFAEHN CCCc1cc(-c2nc([C@H]3CNCCN3C)no2)sc1C ZINC000263250224 427448100 /nfs/dbraw/zinc/44/81/00/427448100.db2.gz PVFNZYBBLWHRTM-GFCCVEGCSA-N 0 3 306.435 2.635 10 0 DFAEHN C[C@@H]1C[C@H]1c1ccc(/C=C/c2nc([C@H]3CNCCN3C)no2)o1 ZINC000263309530 427458090 /nfs/dbraw/zinc/45/80/90/427458090.db2.gz YIMBXEXUGDGXLP-YQOBJOAOSA-N 0 3 314.389 2.533 10 0 DFAEHN CN1CCNC[C@@H]1c1noc(-c2cc(Cl)ccc2Cl)n1 ZINC000263166051 427427780 /nfs/dbraw/zinc/42/77/80/427427780.db2.gz FDXQONDHWJCWOX-LLVKDONJSA-N 0 3 313.188 2.620 10 0 DFAEHN C[C@H](c1cc2ccccc2o1)c1nc([C@@H]2CNCCN2C)no1 ZINC000263222591 427439862 /nfs/dbraw/zinc/43/98/62/427439862.db2.gz MEQMLRMFFKOSNG-YPMHNXCESA-N 0 3 312.373 2.544 10 0 DFAEHN CCCc1cc(-c2nc([C@@H]3CNCCN3C)no2)sc1C ZINC000263250225 427446757 /nfs/dbraw/zinc/44/67/57/427446757.db2.gz PVFNZYBBLWHRTM-LBPRGKRZSA-N 0 3 306.435 2.635 10 0 DFAEHN CN1CCC(c2cccc(OC(=O)CO)c2C2CCC2)CC1 ZINC000095936240 276889954 /nfs/dbraw/zinc/88/99/54/276889954.db2.gz JPMDLBWYYPMTFO-UHFFFAOYSA-N 0 3 303.402 2.661 10 0 DFAEHN Cc1ccsc1CN1CCC(F)(C(=O)N2CCCC2)CC1 ZINC000575554998 430084993 /nfs/dbraw/zinc/08/49/93/430084993.db2.gz UTIKAEXVVMYEQE-UHFFFAOYSA-N 0 3 310.438 2.983 10 0 DFAEHN FC(F)(F)CCN1CCC2(CCCN2c2ncccn2)CC1 ZINC000096075350 303113066 /nfs/dbraw/zinc/11/30/66/303113066.db2.gz LMLWBWRAFISIKT-UHFFFAOYSA-N 0 3 314.355 2.864 10 0 DFAEHN OC[C@H]1CCN(Cc2ccccc2)CCN1Cc1ccccc1 ZINC000090728228 185311229 /nfs/dbraw/zinc/31/12/29/185311229.db2.gz WKEJMJWMMHPOOC-HXUWFJFHSA-N 0 3 310.441 2.755 10 0 DFAEHN COC(=O)c1ccc(OC2CCN(C)CC2)c(C(F)(F)F)c1 ZINC000118616913 398770845 /nfs/dbraw/zinc/77/08/45/398770845.db2.gz MRZYPWRFGXGIKV-UHFFFAOYSA-N 0 3 317.307 2.965 10 0 DFAEHN CC[C@H](C)[C@@H](N)C(=O)Nc1cc(C)n(-c2ccc(C)cc2)n1 ZINC000236903754 202062784 /nfs/dbraw/zinc/06/27/84/202062784.db2.gz MOCUYCXMQYXXQC-BLLLJJGKSA-N 0 3 300.406 2.801 10 0 DFAEHN CN1c2ccccc2[C@H](NC[C@@H]2CSCCS2)CC1=O ZINC000132525796 283266758 /nfs/dbraw/zinc/26/67/58/283266758.db2.gz KHHKRFONUCULTO-DGCLKSJQSA-N 0 3 308.472 2.532 10 0 DFAEHN C=CCOc1ccccc1OC[C@@H](O)CNCc1ccccc1 ZINC000137680421 398876257 /nfs/dbraw/zinc/87/62/57/398876257.db2.gz RLIVBNYZABSPGO-KRWDZBQOSA-N 0 3 313.397 2.781 10 0 DFAEHN COc1ccc2c(c1O)[C@]13CCN(C)[C@H](C2)[C@@H]1C[C@@H](C)C(=O)C3 ZINC000079632707 399069484 /nfs/dbraw/zinc/06/94/84/399069484.db2.gz CHQACNHFEZBGIP-KTFSFXJSSA-N 0 3 315.413 2.514 10 0 DFAEHN NC[C@@H](c1cc(Br)ccc1F)N1CCSCC1 ZINC000020257193 182200920 /nfs/dbraw/zinc/20/09/20/182200920.db2.gz YNNSNXUCZBDHJY-LBPRGKRZSA-N 0 3 319.243 2.637 10 0 DFAEHN Cc1cc(C)c(-c2nc(-c3c(C)ncc4c3CCNC4)no2)o1 ZINC000020863854 182250088 /nfs/dbraw/zinc/25/00/88/182250088.db2.gz IWLCZYHKCMVYDO-UHFFFAOYSA-N 0 3 310.357 2.963 10 0 DFAEHN Cc1noc2ccc(C[N@@H+]3CCC[C@H](c4cc(=O)[n-]cn4)C3)cc12 ZINC000023144933 182351204 /nfs/dbraw/zinc/35/12/04/182351204.db2.gz GPQYDICCSNJVHY-AWEZNQCLSA-N 0 3 324.384 2.599 10 0 DFAEHN Cc1noc2ccc(C[N@H+]3CCC[C@H](c4cc(=O)[n-]cn4)C3)cc12 ZINC000023144933 182351207 /nfs/dbraw/zinc/35/12/07/182351207.db2.gz GPQYDICCSNJVHY-AWEZNQCLSA-N 0 3 324.384 2.599 10 0 DFAEHN O=c1cc([C@H]2CCC[NH2+]C2)nc(CSc2ccccc2)[n-]1 ZINC000023153432 182351860 /nfs/dbraw/zinc/35/18/60/182351860.db2.gz QDKFJSMIMVKGLG-LBPRGKRZSA-N 0 3 301.415 2.529 10 0 DFAEHN NC[C@H](c1ccc(Br)cc1)N1CCCSCC1 ZINC000042308152 183252275 /nfs/dbraw/zinc/25/22/75/183252275.db2.gz WFDZMMMJSPXIER-CYBMUJFWSA-N 0 3 315.280 2.888 10 0 DFAEHN CN(Cc1cscn1)[C@H](CN)c1ccc(Br)o1 ZINC000042864203 183315455 /nfs/dbraw/zinc/31/54/55/183315455.db2.gz CTVGSGRYUMZYPL-SECBINFHSA-N 0 3 316.224 2.630 10 0 DFAEHN NC[C@H](OC1CCOCC1)c1cccc(Br)c1 ZINC000043024009 183331264 /nfs/dbraw/zinc/33/12/64/183331264.db2.gz SQADRAZCOXZBEY-ZDUSSCGKSA-N 0 3 300.196 2.645 10 0 DFAEHN Cc1noc(CCNCc2ccc(CSC(F)F)o2)n1 ZINC000105469750 194105965 /nfs/dbraw/zinc/10/59/65/194105965.db2.gz AUOCCVGSMKUNCA-UHFFFAOYSA-N 0 3 303.334 2.759 10 0 DFAEHN CC(C)COc1ccc(CNC[C@@H]2CN(C3CC3)CCO2)cc1 ZINC000106470071 194218767 /nfs/dbraw/zinc/21/87/67/194218767.db2.gz MISSDCIKZKVTEF-LJQANCHMSA-N 0 3 318.461 2.674 10 0 DFAEHN CCCN[C@@H](Cc1ccc(Cl)c(Cl)c1)CS(C)(=O)=O ZINC000060706324 184154680 /nfs/dbraw/zinc/15/46/80/184154680.db2.gz XXZXOPHWLQHDFL-NSHDSACASA-N 0 3 324.273 2.949 10 0 DFAEHN COc1cc(Cl)ccc1C(=O)NC[C@H](N)c1ccccc1 ZINC000062837682 184255587 /nfs/dbraw/zinc/25/55/87/184255587.db2.gz JQBFOXPIUAAKFB-AWEZNQCLSA-N 0 3 304.777 2.778 10 0 DFAEHN c1ccc(CN2CCNC[C@H]2c2cccc3nnccc32)cc1 ZINC000616604811 399488344 /nfs/dbraw/zinc/48/83/44/399488344.db2.gz OKSUZBWIJUGXGE-IBGZPJMESA-N 0 3 304.397 2.776 10 0 DFAEHN CC(C)(C)OC(=O)NCCN1CCC[C@H](c2ncc[nH]2)CC1 ZINC000616629625 399491414 /nfs/dbraw/zinc/49/14/14/399491414.db2.gz SNIHBVCMZZFGJJ-ZDUSSCGKSA-N 0 3 308.426 2.504 10 0 DFAEHN CN(C(=O)OC(C)(C)C)c1ccccc1[C@H]1CNCCN1C ZINC000616636668 399493721 /nfs/dbraw/zinc/49/37/21/399493721.db2.gz AFPCNVDYYVJFPW-OAHLLOKOSA-N 0 3 305.422 2.634 10 0 DFAEHN CC(C)(C)OC(=O)NCCN1CCOC[C@H](C(C)(C)C)C1 ZINC000616664277 399495551 /nfs/dbraw/zinc/49/55/51/399495551.db2.gz UCHQPHXZSJRDSE-CYBMUJFWSA-N 0 3 300.443 2.506 10 0 DFAEHN CCO[C@H]1CCN(Cc2ccc(F)cc2)[C@@H]1Cc1cnn(C)c1 ZINC000503719141 257208482 /nfs/dbraw/zinc/20/84/82/257208482.db2.gz ZFVSPCWWIOQHOI-MSOLQXFVSA-N 0 3 317.408 2.781 10 0 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