smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CS(=O)(=O)N[C@H]1CCN(C(=O)[C@H]2NCCc3ccccc32)C1 ZINC000159397554 291234956 /nfs/dbraw/zinc/23/49/56/291234956.db2.gz WLSHGOZWBAERJD-JSGCOSHPSA-N 0 1 323.418 0.024 10 70 DCIEMN CC1CCN(CC(=O)NC2CCC(C(=O)NC(N)=O)CC2)CC1 ZINC000160737533 278538948 /nfs/dbraw/zinc/53/89/48/278538948.db2.gz FELGGBUYWJQWKR-UHFFFAOYSA-N 0 1 324.425 0.588 10 70 DCIEMN CC(C)CC(=O)NCCC(=O)NCCCCN1CCOCC1 ZINC000160680404 416008813 /nfs/dbraw/zinc/00/88/13/416008813.db2.gz HBKAZCVSHCVOCO-UHFFFAOYSA-N 0 1 313.442 0.767 10 70 DCIEMN Cc1nc(C(=O)NCCCN2C[C@H](C)O[C@@H](C)C2)c(=O)[nH]c1C ZINC000159538485 396069502 /nfs/dbraw/zinc/06/95/02/396069502.db2.gz WTTXIFKADDXFIH-QWRGUYRKSA-N 0 1 322.409 0.616 10 70 DCIEMN O=C(CCN1CCN(c2ccccn2)CC1)NC1(CO)CC1 ZINC000160370687 291238372 /nfs/dbraw/zinc/23/83/72/291238372.db2.gz NXVGQECLAPXGSU-UHFFFAOYSA-N 0 1 304.394 0.235 10 70 DCIEMN COc1ccc(C(=O)N2CCC(N3CCO[C@H](C)C3)CC2)nn1 ZINC000159542152 396069164 /nfs/dbraw/zinc/06/91/64/396069164.db2.gz DKOUSFHJGGBFFC-GFCCVEGCSA-N 0 1 320.393 0.811 10 70 DCIEMN Cc1n[nH]c(C(C)C)c1C(=O)N1CC[C@H](NS(C)(=O)=O)C1 ZINC000160612776 237085233 /nfs/dbraw/zinc/08/52/33/237085233.db2.gz RWWOYQRAORKAFR-JTQLQIEISA-N 0 1 314.411 0.605 10 70 DCIEMN CCc1noc(C)c1NC(=O)C(=O)N1CC[C@@H](N2CC=CC2)C1 ZINC000160796022 416009824 /nfs/dbraw/zinc/00/98/24/416009824.db2.gz PATHHHTUOMFQGP-GFCCVEGCSA-N 0 1 318.377 0.957 10 70 DCIEMN COc1ccc(C(=O)N2CCC(N3CCO[C@@H](C)C3)CC2)nn1 ZINC000159542283 396069345 /nfs/dbraw/zinc/06/93/45/396069345.db2.gz DKOUSFHJGGBFFC-LBPRGKRZSA-N 0 1 320.393 0.811 10 70 DCIEMN C[C@H](NC(=O)CN1CC[C@]2(O)CCCC[C@@H]2C1)C(=O)N(C)C ZINC000160749590 416009758 /nfs/dbraw/zinc/00/97/58/416009758.db2.gz CQXSGDLYQFXGJX-WOSRLPQWSA-N 0 1 311.426 0.206 10 70 DCIEMN Cc1c(CNC(=O)NCCCCN2CCOCC2)cnn1C ZINC000160263348 525717062 /nfs/dbraw/zinc/71/70/62/525717062.db2.gz FSGBLGMCZNVZDR-UHFFFAOYSA-N 0 1 309.414 0.640 10 70 DCIEMN CCOC(=O)[C@H]1CCCN(C(=O)CN(C)C[C@@](C)(O)CC)C1 ZINC000160829337 528056187 /nfs/dbraw/zinc/05/61/87/528056187.db2.gz VOTQWHQBTUEHEL-BBRMVZONSA-N 0 1 314.426 0.881 10 70 DCIEMN CC[C@@H]1CN(C(=O)c2nc(C)c(C)[nH]c2=O)CCN1CCOC ZINC000160923076 291239969 /nfs/dbraw/zinc/23/99/69/291239969.db2.gz KIPOYFUCJACMGY-CYBMUJFWSA-N 0 1 322.409 0.570 10 70 DCIEMN CN(C)C[C@](C)(O)CNC(=O)c1cc(S(C)(=O)=O)cs1 ZINC000160101537 521884046 /nfs/dbraw/zinc/88/40/46/521884046.db2.gz VZXIOAMYIRNVFY-GFCCVEGCSA-N 0 1 320.436 0.194 10 70 DCIEMN C[C@H](CNC(=O)c1cccc(-c2nnc[nH]2)c1)N1CCOCC1 ZINC000159976392 524466736 /nfs/dbraw/zinc/46/67/36/524466736.db2.gz GMYMUZYADZALBG-GFCCVEGCSA-N 0 1 315.377 0.922 10 70 DCIEMN CN1CCN(Cc2ccc(C(=O)NC3(CO)CC3)cc2)CC1 ZINC000160283194 158353294 /nfs/dbraw/zinc/35/32/94/158353294.db2.gz HSDPEGWSDHRMCV-UHFFFAOYSA-N 0 1 303.406 0.689 10 70 DCIEMN CN(CC(=O)N1CCNCC1)c1nnc(C(F)(F)F)s1 ZINC000160359109 158354648 /nfs/dbraw/zinc/35/46/48/158354648.db2.gz ZYFSUCUCEQKOKB-UHFFFAOYSA-N 0 1 309.317 0.425 10 70 DCIEMN Cc1nc(C(=O)NCCCN2C[C@@H](C)O[C@H](C)C2)c(=O)[nH]c1C ZINC000159538360 396069898 /nfs/dbraw/zinc/06/98/98/396069898.db2.gz WTTXIFKADDXFIH-GHMZBOCLSA-N 0 1 322.409 0.616 10 70 DCIEMN CN(C)Cc1cc(CNC(=O)C[C@@H]2NC(=O)NC2=O)ccc1F ZINC000159634355 521887889 /nfs/dbraw/zinc/88/78/89/521887889.db2.gz YWJIPYJOXJILDD-LBPRGKRZSA-N 0 1 322.340 0.102 10 70 DCIEMN Cc1cc(OCC(=O)NC[C@@H]2CN(CC(C)C)CCO2)nn1C ZINC000159740218 525361408 /nfs/dbraw/zinc/36/14/08/525361408.db2.gz PDUOGPOSCITUTD-CQSZACIVSA-N 0 1 324.425 0.580 10 70 DCIEMN O=C1NC2(CCCC2)C(=O)N1CCN1CCN(C2CC2)CC1 ZINC000159719210 396070594 /nfs/dbraw/zinc/07/05/94/396070594.db2.gz RWBQSMRGRLKREG-UHFFFAOYSA-N 0 1 306.410 0.631 10 70 DCIEMN O=C(C[C@@H]1NC(=O)NC1=O)NC[C@@H](c1ccco1)N1CCCC1 ZINC000160397452 527139339 /nfs/dbraw/zinc/13/93/39/527139339.db2.gz LIGLLJQHZQYIMI-QWRGUYRKSA-N 0 1 320.349 0.131 10 70 DCIEMN CS(=O)(=O)N[C@@H]1CCN(C(=O)[C@H]2NCCc3ccccc32)C1 ZINC000159397483 291234939 /nfs/dbraw/zinc/23/49/39/291234939.db2.gz WLSHGOZWBAERJD-OCCSQVGLSA-N 0 1 323.418 0.024 10 70 DCIEMN O=C(N[C@@H]1CCc2ncnn2C1)N1CCN2CCCC[C@@H]2C1 ZINC000161151667 284120181 /nfs/dbraw/zinc/12/01/81/284120181.db2.gz SYPRIRBICZNYMM-CHWSQXEVSA-N 0 1 304.398 0.473 10 70 DCIEMN CN1CCN(Cc2cccc(C(=O)NC3(CO)CC3)c2)CC1 ZINC000160241629 396073628 /nfs/dbraw/zinc/07/36/28/396073628.db2.gz CUBCPDIQPLLQGL-UHFFFAOYSA-N 0 1 303.406 0.689 10 70 DCIEMN O=C(NCCCCN1CCOCC1)NOCc1cccnc1 ZINC000161081888 527651895 /nfs/dbraw/zinc/65/18/95/527651895.db2.gz KLVVMCYJITZRGC-UHFFFAOYSA-N 0 1 308.382 0.925 10 70 DCIEMN CN1CCN(c2cc(C(=O)N[C@H]3CCC[C@@H]3O)ccn2)CC1 ZINC000161209842 396076055 /nfs/dbraw/zinc/07/60/55/396076055.db2.gz CMNDWNLFSFLFNG-KBPBESRZSA-N 0 1 304.394 0.477 10 70 DCIEMN CCc1nc(CN[C@H](C)c2ccc(S(N)(=O)=O)cc2)n[nH]1 ZINC000160264656 396073142 /nfs/dbraw/zinc/07/31/42/396073142.db2.gz DRUXOCPWRWDHHE-SECBINFHSA-N 0 1 309.395 0.865 10 70 DCIEMN Cn1cc(S(=O)(=O)Nc2cc(O)cc(F)c2)cc1C(N)=O ZINC000161302079 237096092 /nfs/dbraw/zinc/09/60/92/237096092.db2.gz SZITYSJCQSCEJN-UHFFFAOYSA-N 0 1 313.310 0.770 10 70 DCIEMN CCOC(=O)C1CCN(C(=O)CN(C)C[C@@](C)(O)CC)CC1 ZINC000160832693 528633036 /nfs/dbraw/zinc/63/30/36/528633036.db2.gz SBRPCLIQPTXEEX-INIZCTEOSA-N 0 1 314.426 0.881 10 70 DCIEMN CCc1nc(CN[C@@H](C)c2ccc(S(N)(=O)=O)cc2)n[nH]1 ZINC000160264523 396073071 /nfs/dbraw/zinc/07/30/71/396073071.db2.gz DRUXOCPWRWDHHE-VIFPVBQESA-N 0 1 309.395 0.865 10 70 DCIEMN CCOC(=O)CN(C)C(=O)CN1CC[C@@]2(O)CCCC[C@@H]2C1 ZINC000160832136 416009667 /nfs/dbraw/zinc/00/96/67/416009667.db2.gz JEVKPICXZQNENE-CJNGLKHVSA-N 0 1 312.410 0.635 10 70 DCIEMN O=C(N[C@H]1CCc2ncnn2C1)N1CCN2CCCC[C@@H]2C1 ZINC000161151787 396076490 /nfs/dbraw/zinc/07/64/90/396076490.db2.gz SYPRIRBICZNYMM-QWHCGFSZSA-N 0 1 304.398 0.473 10 70 DCIEMN CC(C)CN1CCC[C@@H]1CNC(=O)[C@@H](C)CS(C)(=O)=O ZINC000160435398 291238681 /nfs/dbraw/zinc/23/86/81/291238681.db2.gz SDCBRLGJFZYVOX-QWHCGFSZSA-N 0 1 304.456 0.904 10 70 DCIEMN CC(C)CN1CCC[C@@H]1CNC(=O)[C@H](C)CS(C)(=O)=O ZINC000160435516 291238754 /nfs/dbraw/zinc/23/87/54/291238754.db2.gz SDCBRLGJFZYVOX-CHWSQXEVSA-N 0 1 304.456 0.904 10 70 DCIEMN COC(CN1CCN(C[C@@H]2CN(C(C)C)CCO2)CC1)OC ZINC000160952251 416011123 /nfs/dbraw/zinc/01/11/23/416011123.db2.gz ZEDVUKCEGPRJCE-OAHLLOKOSA-N 0 1 315.458 0.332 10 70 DCIEMN Cc1cc(C[C@@H](C)NC(=O)CNC(=O)c2cccnc2)n[nH]1 ZINC000161189561 524818954 /nfs/dbraw/zinc/81/89/54/524818954.db2.gz FAHUKUIUYPFLLZ-SNVBAGLBSA-N 0 1 301.350 0.590 10 70 DCIEMN COCCN1CCC[C@@H]1CNC(=O)C(=O)Nc1nocc1C ZINC000161262700 237092880 /nfs/dbraw/zinc/09/28/80/237092880.db2.gz SQWGPWBMOPRCEV-LLVKDONJSA-N 0 1 310.354 0.149 10 70 DCIEMN O=C(CNC(=O)c1cccnc1)Nc1nc(-c2ccccn2)n[nH]1 ZINC000160882966 416008703 /nfs/dbraw/zinc/00/87/03/416008703.db2.gz PDHIHLPJSZRFCZ-UHFFFAOYSA-N 0 1 323.316 0.630 10 70 DCIEMN CCOC(=O)CN(C)C(=O)CN1CC[C@]2(O)CCCC[C@@H]2C1 ZINC000160832023 276278302 /nfs/dbraw/zinc/27/83/02/276278302.db2.gz JEVKPICXZQNENE-CZUORRHYSA-N 0 1 312.410 0.635 10 70 DCIEMN C[C@H](C(=O)NC(=O)NC1CC1)N1CC[C@]2(O)CCCC[C@@H]2C1 ZINC000160533303 279216121 /nfs/dbraw/zinc/21/61/21/279216121.db2.gz NZNKXNRXYSPOLC-XHBSWPGZSA-N 0 1 309.410 0.990 10 70 DCIEMN CS(=O)(=O)N[C@H]1CCN(C(=O)[C@@H]2NCCc3ccccc32)C1 ZINC000159397885 291234932 /nfs/dbraw/zinc/23/49/32/291234932.db2.gz WLSHGOZWBAERJD-GXTWGEPZSA-N 0 1 323.418 0.024 10 70 DCIEMN C[C@H](C(=O)N(C)CC(=O)NC1CC1)N(C)C[C@@H]1CCC[C@@H]1O ZINC000159686296 291235928 /nfs/dbraw/zinc/23/59/28/291235928.db2.gz YOSYXIMGRALMCL-DYEKYZERSA-N 0 1 311.426 0.205 10 70 DCIEMN O=C(CCNC(=O)c1n[nH]c2ccccc21)NC1(CO)CC1 ZINC000160534888 291238757 /nfs/dbraw/zinc/23/87/57/291238757.db2.gz WHUAQUPENIEQSP-UHFFFAOYSA-N 0 1 302.334 0.324 10 70 DCIEMN CN(C)C[C@@](C)(O)CNC(=O)c1cc(S(C)(=O)=O)cs1 ZINC000160101689 521855233 /nfs/dbraw/zinc/85/52/33/521855233.db2.gz VZXIOAMYIRNVFY-LBPRGKRZSA-N 0 1 320.436 0.194 10 70 DCIEMN O=C(C[C@@H]1NC(=O)NC1=O)NC[C@H](c1ccco1)N1CCCC1 ZINC000160397318 527139978 /nfs/dbraw/zinc/13/99/78/527139978.db2.gz LIGLLJQHZQYIMI-WDEREUQCSA-N 0 1 320.349 0.131 10 70 DCIEMN COCCN1CCC[C@H]1CNC(=O)C(=O)Nc1nocc1C ZINC000161262574 237096549 /nfs/dbraw/zinc/09/65/49/237096549.db2.gz SQWGPWBMOPRCEV-NSHDSACASA-N 0 1 310.354 0.149 10 70 DCIEMN CCOC(=O)[C@H]1CCCN(C(=O)CN(C)C[C@](C)(O)CC)C1 ZINC000160829469 528055569 /nfs/dbraw/zinc/05/55/69/528055569.db2.gz VOTQWHQBTUEHEL-XJKSGUPXSA-N 0 1 314.426 0.881 10 70 DCIEMN Cc1cc(OCC(=O)NC[C@H]2CN(CC(C)C)CCO2)nn1C ZINC000159740325 525361034 /nfs/dbraw/zinc/36/10/34/525361034.db2.gz PDUOGPOSCITUTD-AWEZNQCLSA-N 0 1 324.425 0.580 10 70 DCIEMN CS(=O)(=O)N[C@@H]1CCN(C(=O)[C@@H]2NCCc3ccccc32)C1 ZINC000159397739 291234708 /nfs/dbraw/zinc/23/47/08/291234708.db2.gz WLSHGOZWBAERJD-TZMCWYRMSA-N 0 1 323.418 0.024 10 70 DCIEMN O=C(CCN1CCN(c2ccccc2)CC1)NC1(CO)CC1 ZINC000160232571 291237449 /nfs/dbraw/zinc/23/74/49/291237449.db2.gz HDFCEAIRRZNKCE-UHFFFAOYSA-N 0 1 303.406 0.840 10 70 DCIEMN COC(CN1CCN(C[C@H]2CN(C(C)C)CCO2)CC1)OC ZINC000160952379 416011111 /nfs/dbraw/zinc/01/11/11/416011111.db2.gz ZEDVUKCEGPRJCE-HNNXBMFYSA-N 0 1 315.458 0.332 10 70 DCIEMN CC[C@H]1CN(C(=O)c2nc(C)c(C)[nH]c2=O)CCN1CCOC ZINC000160923200 291239835 /nfs/dbraw/zinc/23/98/35/291239835.db2.gz KIPOYFUCJACMGY-ZDUSSCGKSA-N 0 1 322.409 0.570 10 70 DCIEMN COC[C@H](N)C(=O)Nc1cccc(S(=O)(=O)NC2CC2)c1 ZINC000159426829 396068792 /nfs/dbraw/zinc/06/87/92/396068792.db2.gz HTJAHNXJHJXLDT-LBPRGKRZSA-N 0 1 313.379 0.040 10 70 DCIEMN CCc1noc(C)c1NC(=O)C(=O)NCCN(C)CCOC ZINC000160669000 291239318 /nfs/dbraw/zinc/23/93/18/291239318.db2.gz OCQVVHRWJFBCRH-UHFFFAOYSA-N 0 1 312.370 0.178 10 70 DCIEMN CC1(C)CN(C(=O)C2(N)Cc3ccccc3C2)CCS1(=O)=O ZINC000161479144 281153997 /nfs/dbraw/zinc/15/39/97/281153997.db2.gz FHRGTCKYPAAEIG-UHFFFAOYSA-N 0 1 322.430 0.518 10 70 DCIEMN CCc1noc(C)c1NC(=O)C(=O)N1CC[C@H](N2CC=CC2)C1 ZINC000160795896 416008827 /nfs/dbraw/zinc/00/88/27/416008827.db2.gz PATHHHTUOMFQGP-LBPRGKRZSA-N 0 1 318.377 0.957 10 70 DCIEMN Cc1cc(C[C@H](C)NC(=O)CNC(=O)c2cccnc2)n[nH]1 ZINC000161189660 524827354 /nfs/dbraw/zinc/82/73/54/524827354.db2.gz FAHUKUIUYPFLLZ-JTQLQIEISA-N 0 1 301.350 0.590 10 70 DCIEMN Cc1n[nH]c(C(C)C)c1C(=O)N1CC[C@@H](NS(C)(=O)=O)C1 ZINC000160612887 237086510 /nfs/dbraw/zinc/08/65/10/237086510.db2.gz RWWOYQRAORKAFR-SNVBAGLBSA-N 0 1 314.411 0.605 10 70 DCIEMN O=C(N[C@H]1CCc2ncnn2C1)N1CCN(CC2CC2)CC1 ZINC000161211585 416010785 /nfs/dbraw/zinc/01/07/85/416010785.db2.gz FNQRBNJRADMAOI-ZDUSSCGKSA-N 0 1 304.398 0.330 10 70 DCIEMN Cc1nc(C(=O)NCCCN2C[C@@H](C)O[C@@H](C)C2)c(=O)[nH]c1C ZINC000159538271 396068392 /nfs/dbraw/zinc/06/83/92/396068392.db2.gz WTTXIFKADDXFIH-PHIMTYICSA-N 0 1 322.409 0.616 10 70 DCIEMN COC[C@@H](N)C(=O)Nc1cccc(S(=O)(=O)NC2CC2)c1 ZINC000159426957 396068785 /nfs/dbraw/zinc/06/87/85/396068785.db2.gz HTJAHNXJHJXLDT-GFCCVEGCSA-N 0 1 313.379 0.040 10 70 DCIEMN CCOC(=O)C1CCN(C(=O)CN(C)C[C@](C)(O)CC)CC1 ZINC000160832808 528632341 /nfs/dbraw/zinc/63/23/41/528632341.db2.gz SBRPCLIQPTXEEX-MRXNPFEDSA-N 0 1 314.426 0.881 10 70 DCIEMN O=C(N[C@@H]1CCc2ncnn2C1)N1CCN(CC2CC2)CC1 ZINC000161211460 416010940 /nfs/dbraw/zinc/01/09/40/416010940.db2.gz FNQRBNJRADMAOI-CYBMUJFWSA-N 0 1 304.398 0.330 10 70 DCIEMN C[C@@H](CNC(=O)c1cccc(-c2nnc[nH]2)c1)N1CCOCC1 ZINC000159976249 524720854 /nfs/dbraw/zinc/72/08/54/524720854.db2.gz GMYMUZYADZALBG-LBPRGKRZSA-N 0 1 315.377 0.922 10 70 DCIEMN