smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN(C)CC(=O)N[N-]C(=O)c1ccc(-c2nn[n-]n2)cn1 ZINC000736764500 944885459 /nfs/dbraw/zinc/88/54/59/944885459.db2.gz RHRYIEYVRKQAQR-UHFFFAOYSA-N -2 3 290.287 -1.416 20 50 CAGDHL O=C([O-])[C@H]1CN(C(=O)N[N-]C(=O)c2cn[nH]c2)CCO1 ZINC001594782637 953647595 /nfs/dbraw/zinc/64/75/95/953647595.db2.gz CVGOVINWKLHVSQ-SSDOTTSWSA-N -2 3 283.244 -1.451 20 50 CAGDHL CO[C@H](C(=O)[O-])C(=O)N[N-]C(=O)c1c[nH]nc1C ZINC001593911627 955971144 /nfs/dbraw/zinc/97/11/44/955971144.db2.gz ORUADECYPPLCAF-LURJTMIESA-N -2 3 256.218 -1.421 20 50 CAGDHL CO[C@@](C)(C(=O)[O-])C(=O)N[N-]C(=O)c1cn[nH]c1 ZINC001604464514 973337236 /nfs/dbraw/zinc/33/72/36/973337236.db2.gz UDNPVLXHGLWYNL-SECBINFHSA-N -2 3 256.218 -1.340 20 50 CAGDHL CCNC(=O)[N-][N-]S(=O)(=O)c1n[nH]c(C)c1C(=O)[O-] ZINC000737123953 978380377 /nfs/dbraw/zinc/38/03/77/978380377.db2.gz OECZRVZNCOYWQA-UHFFFAOYSA-N -3 3 291.289 -1.071 20 50 CAGDHL Cn1cc(C(=O)[N-]NC(=O)CCNC(=O)[O-])cn1 ZINC000738405204 978534968 /nfs/dbraw/zinc/53/49/68/978534968.db2.gz KYAAZIANCFAPBE-UHFFFAOYSA-N -2 3 255.234 -1.161 20 50 CAGDHL CC(=O)[N-][N-]S(=O)(=O)c1cnn(CC(=O)[O-])c1 ZINC001589150164 985469374 /nfs/dbraw/zinc/46/93/74/985469374.db2.gz KYQRQKMMIWPQOA-UHFFFAOYSA-N -3 3 262.247 -1.703 20 50 CAGDHL CC(C)C(=O)[N-][N-]S(=O)(=O)c1cnn(CC(=O)[O-])c1 ZINC000826658126 600671835 /nfs/dbraw/zinc/67/18/35/600671835.db2.gz HTCVYBXPSRBGJI-UHFFFAOYSA-N -3 3 290.301 -1.067 20 50 CAGDHL Cn1cc(C(=O)[N-]NC(=O)[C@H]2C[C@H](O)CN2C(=O)[O-])cn1 ZINC000830989814 603816433 /nfs/dbraw/zinc/81/64/33/603816433.db2.gz UEEBTKYIIQZYTC-JGVFFNPUSA-N -2 3 297.271 -1.706 20 50 CAGDHL O=C([O-])NCCCC(=O)[N-][N-]S(=O)(=O)c1cn[nH]c1 ZINC000832608978 603956266 /nfs/dbraw/zinc/95/62/66/603956266.db2.gz NXMWOAFIYFXOJR-UHFFFAOYSA-N -3 3 291.289 -1.233 20 50 CAGDHL Cc1n[nH]cc1C(=O)[N-]NC(=O)COC1CN(C(=O)[O-])C1 ZINC000830676833 604003243 /nfs/dbraw/zinc/00/32/43/604003243.db2.gz AUGITPSBGADAFY-UHFFFAOYSA-N -2 3 297.271 -1.142 20 50 CAGDHL Cn1cc(C(=O)[N-]NC(=O)COC2CN(C(=O)[O-])C2)cn1 ZINC000830989980 604011659 /nfs/dbraw/zinc/01/16/59/604011659.db2.gz WCJKPRVWBSZCMX-UHFFFAOYSA-N -2 3 297.271 -1.440 20 50 CAGDHL Cn1cc(C(=O)[N-]NC(=O)[C@H]2CN(C(=O)[O-])CCO2)cn1 ZINC000830989234 604864037 /nfs/dbraw/zinc/86/40/37/604864037.db2.gz LZZYWXWJHLHRKV-MRVPVSSYSA-N -2 3 297.271 -1.440 20 50 CAGDHL Cn1cc(C(=O)[N-]NC(=O)CNC(=O)CNC(=O)[O-])cn1 ZINC000833943945 605385379 /nfs/dbraw/zinc/38/53/79/605385379.db2.gz RYGAFJZSPDYIHO-UHFFFAOYSA-N -2 3 298.259 -2.435 20 50 CAGDHL Cn1cnc(S(=O)(=O)[N-][N-]C(=O)CNC(=O)[O-])c1 ZINC000833958110 605391833 /nfs/dbraw/zinc/39/18/33/605391833.db2.gz ARSUERQQSBHKIS-UHFFFAOYSA-N -3 3 277.262 -2.003 20 50 CAGDHL Cc1nn(C)cc1C(=O)[N-]NC(=O)CNC(=O)[O-] ZINC000833919218 605461822 /nfs/dbraw/zinc/46/18/22/605461822.db2.gz HGMHPVGHORQHON-UHFFFAOYSA-N -2 3 255.234 -1.243 20 50 CAGDHL Cc1nnccc1C(=O)[N-]NC(=O)CNC(=O)[O-] ZINC000833930209 605469200 /nfs/dbraw/zinc/46/92/00/605469200.db2.gz XSXPCWGDKXTKEX-UHFFFAOYSA-N -2 3 253.218 -1.186 20 50 CAGDHL O=C([O-])NCC(=O)N[N-]C(=O)c1ncccc1[O-] ZINC000834202778 605487830 /nfs/dbraw/zinc/48/78/30/605487830.db2.gz AVJPDDOZHLNEDG-UHFFFAOYSA-N -3 3 254.202 -1.184 20 50 CAGDHL Cn1cc(C(=O)[N-]NC(=O)C2CN(C(=O)[O-])C2)cn1 ZINC000833943599 605555620 /nfs/dbraw/zinc/55/56/20/605555620.db2.gz MQSLRHHZVUSMSP-UHFFFAOYSA-N -2 3 267.245 -1.209 20 50 CAGDHL Cn1cc(C(=O)[N-]NC(=O)CSCC(=O)[O-])cn1 ZINC000740284602 955258367 /nfs/dbraw/zinc/25/83/67/955258367.db2.gz OMJLAZORBSJING-UHFFFAOYSA-N -2 3 272.286 -1.001 20 50 CAGDHL NC(=O)c1ccc(=NNC(=O)CSCC(=O)[O-])[n-]n1 ZINC000819120297 955432966 /nfs/dbraw/zinc/43/29/66/955432966.db2.gz AUYJREBOFRKPMF-UHFFFAOYSA-N -2 3 285.285 -1.164 20 50 CAGDHL CN(CC(=O)N[N-]C(=O)c1cnn(C)c1)C(=O)[O-] ZINC000737392827 978403449 /nfs/dbraw/zinc/40/34/49/978403449.db2.gz AUZMLAKFVYHJHH-UHFFFAOYSA-N -2 3 255.234 -1.209 20 50 CAGDHL Cn1cc(C(=O)[N-]NC(=O)[C@@H]2C[C@@H]2C(=O)[O-])cn1 ZINC000739021982 978613155 /nfs/dbraw/zinc/61/31/55/978613155.db2.gz FHJAISUBXKEYQQ-RQJHMYQMSA-N -2 3 252.230 -1.098 20 50 CAGDHL Cn1cc(C(=O)[N-]NC(=O)[C@H]2C[C@@H]2C(=O)[O-])cn1 ZINC000739021972 978613250 /nfs/dbraw/zinc/61/32/50/978613250.db2.gz FHJAISUBXKEYQQ-BQBZGAKWSA-N -2 3 252.230 -1.098 20 50 CAGDHL O=C([O-])c1ccc(C(=O)[N-]NC(=O)[C@H]2COCCO2)nc1 ZINC000833311636 601097597 /nfs/dbraw/zinc/09/75/97/601097597.db2.gz WXOLWEKESLPYPC-SECBINFHSA-N -2 3 295.251 -1.044 20 50 CAGDHL Cn1cc(C(=O)[N-]NC(=O)[C@H]2C[C@@H](O)CN2C(=O)[O-])cn1 ZINC000830989813 603816447 /nfs/dbraw/zinc/81/64/47/603816447.db2.gz UEEBTKYIIQZYTC-HTQZYQBOSA-N -2 3 297.271 -1.706 20 50 CAGDHL Cn1cc(C(=O)[N-]NC(=O)NC2CN(C(=O)[O-])C2)cn1 ZINC000830990002 604623839 /nfs/dbraw/zinc/62/38/39/604623839.db2.gz XLRHBPBIULYBLF-UHFFFAOYSA-N -2 3 282.260 -1.274 20 50 CAGDHL Cc1n[nH]cc1C(=O)[N-]NC(=O)[C@@H]1CN(C(=O)[O-])CCO1 ZINC000830678527 604848549 /nfs/dbraw/zinc/84/85/49/604848549.db2.gz PRQBDVYPIJFCRJ-QMMMGPOBSA-N -2 3 297.271 -1.142 20 50 CAGDHL Cn1cc(C(=O)[N-]NC(=O)[C@@H]2CN(C(=O)[O-])CCO2)cn1 ZINC000830989235 604864129 /nfs/dbraw/zinc/86/41/29/604864129.db2.gz LZZYWXWJHLHRKV-QMMMGPOBSA-N -2 3 297.271 -1.440 20 50 CAGDHL Cn1cc(C(=O)[N-]NC(=O)[C@@H](CC(N)=O)NC(=O)[O-])cn1 ZINC000833942728 605758323 /nfs/dbraw/zinc/75/83/23/605758323.db2.gz AKMYDLKHMBAAHH-ZCFIWIBFSA-N -2 3 298.259 -2.307 20 50 CAGDHL O=C([N-]NC(=O)c1cc(-c2nnn[n-]2)c[nH]1)c1cn[nH]n1 ZINC000823277653 606271961 /nfs/dbraw/zinc/27/19/61/606271961.db2.gz UDTMCDYTYHINJP-UHFFFAOYSA-N -2 3 288.231 -1.612 20 50 CAGDHL O=C([N-]NC(=O)c1cc(-c2nn[n-]n2)c[nH]1)c1cn[nH]n1 ZINC000823277653 606271962 /nfs/dbraw/zinc/27/19/62/606271962.db2.gz UDTMCDYTYHINJP-UHFFFAOYSA-N -2 3 288.231 -1.612 20 50 CAGDHL O=C(CO)N[N-]C(=O)c1sccc1-c1nn[n-]n1 ZINC000826414963 609285602 /nfs/dbraw/zinc/28/56/02/609285602.db2.gz NGFIVLNOFYIZRS-UHFFFAOYSA-N -2 3 268.258 -1.319 20 50 CAGDHL O=C([N-]NC(=O)c1c[nH]c(-c2nn[n-]n2)c1)c1cn[nH]n1 ZINC000826445226 609458242 /nfs/dbraw/zinc/45/82/42/609458242.db2.gz LJKBVJLFBMHHMI-UHFFFAOYSA-N -2 3 288.231 -1.612 20 50 CAGDHL Cn1cc(C(=O)[N-]NC(=O)NCCC(=O)[O-])cn1 ZINC000819067197 955429027 /nfs/dbraw/zinc/42/90/27/955429027.db2.gz BFYYURDISZUPQV-UHFFFAOYSA-N -2 3 255.234 -1.161 20 50 CAGDHL Cn1nc(C(=O)[O-])cc1C(=O)N[N-]C(=O)c1cn[nH]c1 ZINC001594568609 955859794 /nfs/dbraw/zinc/85/97/94/955859794.db2.gz NYPCXLILEQLYML-UHFFFAOYSA-N -2 3 278.228 -1.084 20 50 CAGDHL CO[C@@H](C(=O)[O-])C(=O)N[N-]C(=O)c1c[nH]nc1C ZINC001593911631 955971616 /nfs/dbraw/zinc/97/16/16/955971616.db2.gz ORUADECYPPLCAF-ZCFIWIBFSA-N -2 3 256.218 -1.421 20 50 CAGDHL CO[C@@H](C(=O)[O-])C(=O)N[N-]C(=O)c1cnn(C)c1 ZINC001593912149 955975672 /nfs/dbraw/zinc/97/56/72/955975672.db2.gz YEVVGEGGBOOYJI-ZCFIWIBFSA-N -2 3 256.218 -1.719 20 50 CAGDHL O=C([O-])c1ccc(C(=O)[N-]NC(=O)C(=O)NC2CC2)nc1 ZINC001605815827 972546467 /nfs/dbraw/zinc/54/64/67/972546467.db2.gz VVAMMAJOQKFPGM-UHFFFAOYSA-N -2 3 292.251 -1.181 20 50 CAGDHL COC(=O)N(C)[N-]S(=O)(=O)N1CCC[C@H]1C(=O)[O-] ZINC001604341099 973028574 /nfs/dbraw/zinc/02/85/74/973028574.db2.gz HPFVYRUVUIHSJX-LURJTMIESA-N -2 3 281.290 -1.017 20 50 CAGDHL CO[C@](C)(C(=O)[O-])C(=O)N[N-]C(=O)c1cn[nH]c1 ZINC001604464515 973336279 /nfs/dbraw/zinc/33/62/79/973336279.db2.gz UDNPVLXHGLWYNL-VIFPVBQESA-N -2 3 256.218 -1.340 20 50 CAGDHL CO[C@@](C)(C(=O)[O-])C(=O)N[N-]C(=O)c1c[nH]nc1C ZINC001604464561 973336467 /nfs/dbraw/zinc/33/64/67/973336467.db2.gz VNPPBFPOMVYILJ-SNVBAGLBSA-N -2 3 270.245 -1.031 20 50 CAGDHL CO[C@](C)(C(=O)[O-])C(=O)N[N-]C(=O)c1c[nH]nc1C ZINC001604464560 973336512 /nfs/dbraw/zinc/33/65/12/973336512.db2.gz VNPPBFPOMVYILJ-JTQLQIEISA-N -2 3 270.245 -1.031 20 50 CAGDHL Cn1cc(C(=O)[N-]NC(=O)[C@H]2C[C@H]2C(=O)[O-])cn1 ZINC000739021977 978613160 /nfs/dbraw/zinc/61/31/60/978613160.db2.gz FHJAISUBXKEYQQ-NKWVEPMBSA-N -2 3 252.230 -1.098 20 50 CAGDHL CCNC(=O)[N-][N-]S(=O)(=O)c1cnn(CC(=O)[O-])c1 ZINC001596470802 984194286 /nfs/dbraw/zinc/19/42/86/984194286.db2.gz ILKSYZQBQXYRIP-UHFFFAOYSA-N -3 3 291.289 -1.520 20 50 CAGDHL O=C([O-])c1ccc(C(=O)[N-]NC(=O)[C@@H]2COCCO2)nc1 ZINC000833311637 601097720 /nfs/dbraw/zinc/09/77/20/601097720.db2.gz WXOLWEKESLPYPC-VIFPVBQESA-N -2 3 295.251 -1.044 20 50 CAGDHL Cc1n[nH]cc1C(=O)[N-]NC(=O)Cn1cc(C(=O)[O-])nn1 ZINC000832991150 601284136 /nfs/dbraw/zinc/28/41/36/601284136.db2.gz RBIFSWLMUDNMQQ-UHFFFAOYSA-N -2 3 293.243 -1.531 20 50 CAGDHL Cc1n[nH]cc1C(=O)[N-]NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[O-] ZINC000830679856 603768787 /nfs/dbraw/zinc/76/87/87/603768787.db2.gz XLMZHLAPAVEMEW-SVRRBLITSA-N -2 3 297.271 -1.408 20 50 CAGDHL Cc1n[nH]cc1C(=O)[N-]NC(=O)[C@H]1C[C@H](O)CN1C(=O)[O-] ZINC000830679853 603768843 /nfs/dbraw/zinc/76/88/43/603768843.db2.gz XLMZHLAPAVEMEW-POYBYMJQSA-N -2 3 297.271 -1.408 20 50 CAGDHL Cc1n[nH]cc1C(=O)[N-]NC(=O)[C@@H]1C[C@H](O)CN1C(=O)[O-] ZINC000830679859 603769150 /nfs/dbraw/zinc/76/91/50/603769150.db2.gz XLMZHLAPAVEMEW-XPUUQOCRSA-N -2 3 297.271 -1.408 20 50 CAGDHL Cn1cc(C(=O)[N-]NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[O-])cn1 ZINC000830989815 603816349 /nfs/dbraw/zinc/81/63/49/603816349.db2.gz UEEBTKYIIQZYTC-SFYZADRCSA-N -2 3 297.271 -1.706 20 50 CAGDHL Cn1cc(C(=O)[N-]NC(=O)C2(NC(=O)[O-])CC2)cn1 ZINC000830989988 604466412 /nfs/dbraw/zinc/46/64/12/604466412.db2.gz WSFMEZXRHSDXQS-UHFFFAOYSA-N -2 3 267.245 -1.019 20 50 CAGDHL O=C([N-]NC(=O)c1ccc(-c2nn[n-]n2)[nH]1)c1cn[nH]n1 ZINC000826445048 607727636 /nfs/dbraw/zinc/72/76/36/607727636.db2.gz FATGTLXTCURNGZ-UHFFFAOYSA-N -2 3 288.231 -1.612 20 50 CAGDHL Cn1cc(C(=O)[N-]NC(=O)NCC2CN(C(=O)[O-])C2)cn1 ZINC000833943065 605737899 /nfs/dbraw/zinc/73/78/99/605737899.db2.gz GFCAAZLDZHVOOT-UHFFFAOYSA-N -2 3 296.287 -1.026 20 50 CAGDHL Cn1cc(C(=O)[N-]NC(=O)[C@H](CC(N)=O)NC(=O)[O-])cn1 ZINC000833942726 605758431 /nfs/dbraw/zinc/75/84/31/605758431.db2.gz AKMYDLKHMBAAHH-LURJTMIESA-N -2 3 298.259 -2.307 20 50 CAGDHL O=C([O-])[C@@H]1CN(C(=O)N[N-]C(=O)c2cn[nH]c2)CCO1 ZINC001594782638 953647002 /nfs/dbraw/zinc/64/70/02/953647002.db2.gz CVGOVINWKLHVSQ-ZETCQYMHSA-N -2 3 283.244 -1.451 20 50 CAGDHL Cn1cc(C(=O)[N-]NC(=O)c2cc(C(=O)[O-])n[nH]2)cn1 ZINC001594530372 955525258 /nfs/dbraw/zinc/52/52/58/955525258.db2.gz PNXVIYGOHICJGA-UHFFFAOYSA-N -2 3 278.228 -1.084 20 50 CAGDHL CO[C@H](C(=O)[O-])C(=O)N[N-]C(=O)c1cnn(C)c1 ZINC001593912148 955975523 /nfs/dbraw/zinc/97/55/23/955975523.db2.gz YEVVGEGGBOOYJI-LURJTMIESA-N -2 3 256.218 -1.719 20 50 CAGDHL Cn1cc(C(=O)[N-]NC(=O)c2cc(C(=O)[O-])nn2C)cn1 ZINC001574449566 961467072 /nfs/dbraw/zinc/46/70/72/961467072.db2.gz MFWSBJWCAATMLF-UHFFFAOYSA-N -2 3 292.255 -1.073 20 50 CAGDHL O=C([O-])CSCC(=O)N[N-]C(=O)c1cn[nH]c1 ZINC001595126944 970300811 /nfs/dbraw/zinc/30/08/11/970300811.db2.gz WQAVENSEUPHSFF-UHFFFAOYSA-N -2 3 258.259 -1.012 20 50 CAGDHL Cn1cc(C(=O)[N-]NC(=O)[C@@H]2C[C@H]2C(=O)[O-])cn1 ZINC000739021979 978613288 /nfs/dbraw/zinc/61/32/88/978613288.db2.gz FHJAISUBXKEYQQ-RNFRBKRXSA-N -2 3 252.230 -1.098 20 50 CAGDHL CNC(=O)[N-][N-]S(=O)(=O)c1cc(C(=O)[O-])n(C)c1 ZINC000831000709 600814057 /nfs/dbraw/zinc/81/40/57/600814057.db2.gz LHSWLRCGYBTVCR-UHFFFAOYSA-N -3 3 276.274 -1.154 20 50 CAGDHL COc1cc[n-]c(=NNC(=O)Cn2cc(C(=O)[O-])nn2)n1 ZINC000832636751 601196972 /nfs/dbraw/zinc/19/69/72/601196972.db2.gz DMKTWRZDBWQRRS-UHFFFAOYSA-N -2 3 293.243 -1.082 20 50 CAGDHL Cc1n[nH]cc1C(=O)[N-]NC(=O)[C@H]1C[C@@H](O)CN1C(=O)[O-] ZINC000830679827 603769268 /nfs/dbraw/zinc/76/92/68/603769268.db2.gz XLMZHLAPAVEMEW-HTRCEHHLSA-N -2 3 297.271 -1.408 20 50 CAGDHL NC(=O)c1ccc(=NNC(=O)COCCNC(=O)[O-])[n-]n1 ZINC000831234187 603803169 /nfs/dbraw/zinc/80/31/69/603803169.db2.gz MXWGHRSNDWMGQA-UHFFFAOYSA-N -2 3 298.259 -1.697 20 50 CAGDHL Cn1cc(C(=O)[N-]NC(=O)[C@@H]2C[C@H](O)CN2C(=O)[O-])cn1 ZINC000830989816 603816109 /nfs/dbraw/zinc/81/61/09/603816109.db2.gz UEEBTKYIIQZYTC-YUMQZZPRSA-N -2 3 297.271 -1.706 20 50 CAGDHL Cc1n[nH]cc1C(=O)[N-]NC(=O)[C@H]1CN(C(=O)[O-])CCO1 ZINC000830678526 604848488 /nfs/dbraw/zinc/84/84/88/604848488.db2.gz PRQBDVYPIJFCRJ-MRVPVSSYSA-N -2 3 297.271 -1.142 20 50 CAGDHL Cc1nc(S(=O)(=O)[N-][N-]C(=O)CNC(=O)[O-])cn1C ZINC000833917294 605391644 /nfs/dbraw/zinc/39/16/44/605391644.db2.gz WPSIEERTVGDSQK-UHFFFAOYSA-N -3 3 291.289 -1.694 20 50 CAGDHL O=C([O-])NCC(=O)N[N-]C(=O)c1ccc2nnnn2c1 ZINC000834203661 605452638 /nfs/dbraw/zinc/45/26/38/605452638.db2.gz ZOWBQVORGQZSTM-UHFFFAOYSA-N -2 3 279.216 -1.847 20 50 CAGDHL O=C([O-])NCC(=O)NNC(=O)c1cncc([O-])c1 ZINC000834202791 605488332 /nfs/dbraw/zinc/48/83/32/605488332.db2.gz BLMCPBGJVRMWNN-UHFFFAOYSA-N -2 3 254.202 -1.184 20 50 CAGDHL O=C([O-])NCCCC(=O)[N-][N-]S(=O)(=O)c1c[nH]cn1 ZINC000834232602 605805309 /nfs/dbraw/zinc/80/53/09/605805309.db2.gz UMHLTAQUFQKTPA-UHFFFAOYSA-N -3 3 291.289 -1.233 20 50 CAGDHL