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)c1nc(S(=O)(=O)[N-][C@H](C)c2cccc(O)c2)c[nH]1 ZINC000160183223 539585742 /nfs/dbraw/zinc/58/57/42/539585742.db2.gz KXZSIGFTCNNMCB-SNVBAGLBSA-N -1 3 309.391 2.278 20 70 DEIDHM CC(C)CO[N-]C(=O)Nc1ccc(CS(C)(=O)=O)c(F)c1 ZINC000160982268 402368180 /nfs/dbraw/zinc/36/81/80/402368180.db2.gz SSMSHPPIMWXEOU-UHFFFAOYSA-N -1 3 318.370 2.079 20 70 DEIDHM CCCCn1c(=O)[n-]nc1S(=O)(=O)Cc1ccc(C)cc1 ZINC000161200939 402376930 /nfs/dbraw/zinc/37/69/30/402376930.db2.gz HTNZAKWSCFZREQ-UHFFFAOYSA-N -1 3 309.391 2.066 20 70 DEIDHM CC(C)Cn1cnc(S(=O)(=O)[N-][C@H](C)c2cccc(O)c2)c1 ZINC000160142729 197389161 /nfs/dbraw/zinc/38/91/61/197389161.db2.gz IIQHIXQVDNUHFI-GFCCVEGCSA-N -1 3 323.418 2.284 20 70 DEIDHM Cc1c([O-])ccc2c(CN3CCCC[C@@H]3CO)cc(=O)oc12 ZINC000159930219 197374607 /nfs/dbraw/zinc/37/46/07/197374607.db2.gz BBOJIVRRMIAFEK-CYBMUJFWSA-N -1 3 303.358 2.154 20 70 DEIDHM CC(=O)N[C@@H](C)C(=O)Nc1cc(Cc2ccccc2)ccc1[O-] ZINC000159872464 197369748 /nfs/dbraw/zinc/36/97/48/197369748.db2.gz NXCDTJFXZQDAHG-LBPRGKRZSA-N -1 3 312.369 2.446 20 70 DEIDHM CCC(=O)c1cccc(NC(=O)c2ccc3c(c2)C(=O)[N-]C3=O)c1 ZINC000160806548 402361543 /nfs/dbraw/zinc/36/15/43/402361543.db2.gz BIMJACXAZIFJCO-UHFFFAOYSA-N -1 3 322.320 2.415 20 70 DEIDHM C[C@H](CO)CNC(=O)c1cc(OCc2ccccc2)ccc1[O-] ZINC000159615907 186130599 /nfs/dbraw/zinc/13/05/99/186130599.db2.gz SDVCVLTUHWTQLQ-ZDUSSCGKSA-N -1 3 315.369 2.329 20 70 DEIDHM COc1ccc(OC)c(/C=C/C(=O)[N-]OCc2cccnc2)c1 ZINC000160808654 291670051 /nfs/dbraw/zinc/67/00/51/291670051.db2.gz SUQFFXOHKPETIP-VMPITWQZSA-N -1 3 314.341 2.360 20 70 DEIDHM CCc1ccc([O-])c(C(=O)N2CCC(Cn3ccnn3)CC2)c1 ZINC000159549716 402325105 /nfs/dbraw/zinc/32/51/05/402325105.db2.gz WHSYSKRRABWZPV-UHFFFAOYSA-N -1 3 314.389 2.099 20 70 DEIDHM O=C(NCc1ccc([O-])c(Br)c1)[C@@H]1CCCCO1 ZINC000160978170 402367574 /nfs/dbraw/zinc/36/75/74/402367574.db2.gz RTQXLFVQVYBVNJ-LBPRGKRZSA-N -1 3 314.179 2.340 20 70 DEIDHM O=C(NCc1ccc([O-])c(Br)c1)[C@H]1CCCCO1 ZINC000160978311 402367581 /nfs/dbraw/zinc/36/75/81/402367581.db2.gz RTQXLFVQVYBVNJ-GFCCVEGCSA-N -1 3 314.179 2.340 20 70 DEIDHM CCCCOCC[N-]S(=O)(=O)Cc1c(F)cccc1F ZINC000161433612 520783046 /nfs/dbraw/zinc/78/30/46/520783046.db2.gz VQNSWNYXIBTTSO-UHFFFAOYSA-N -1 3 307.362 2.201 20 70 DEIDHM CC1([N-]S(=O)(=O)c2cncc(Br)c2)CCC1 ZINC000159908213 197372996 /nfs/dbraw/zinc/37/29/96/197372996.db2.gz CETXITKFQHQXNW-UHFFFAOYSA-N -1 3 305.197 2.065 20 70 DEIDHM C[C@H](O)C[C@@H](CNC(=O)c1ccc2n[n-]nc2c1)c1ccccc1 ZINC000159402172 197350175 /nfs/dbraw/zinc/35/01/75/197350175.db2.gz HAOAPKDTDQJYIM-WFASDCNBSA-N -1 3 324.384 2.242 20 70 DEIDHM CC[C@@](C)(O)C[N-]S(=O)(=O)Cc1cc(Cl)ccc1F ZINC000160285181 402339935 /nfs/dbraw/zinc/33/99/35/402339935.db2.gz BZCMHDFIGMAWHF-GFCCVEGCSA-N -1 3 309.790 2.060 20 70 DEIDHM CC[C@H](COC)[N-]S(=O)(=O)c1cccc2c1N=S=N2 ZINC000160283537 197397757 /nfs/dbraw/zinc/39/77/57/197397757.db2.gz LGLHIMAXPNDMJW-MRVPVSSYSA-N -1 3 301.393 2.116 20 70 DEIDHM CCCCN(CC)C(=O)c1cccc([C@]2(C)NC(=O)[N-]C2=O)c1 ZINC000160348384 402342251 /nfs/dbraw/zinc/34/22/51/402342251.db2.gz AEWYVCLERFCQQX-KRWDZBQOSA-N -1 3 317.389 2.003 20 70 DEIDHM O=C(CCc1nc(C2CCCC2)no1)Nc1ccncc1[O-] ZINC000160755186 402359594 /nfs/dbraw/zinc/35/95/94/402359594.db2.gz OLXSJOFFTSNZEA-UHFFFAOYSA-N -1 3 302.334 2.399 20 70 DEIDHM CC(C)Cn1cnc(S(=O)(=O)[N-][C@@H](C)c2cccc(O)c2)c1 ZINC000160142589 519529922 /nfs/dbraw/zinc/52/99/22/519529922.db2.gz IIQHIXQVDNUHFI-LBPRGKRZSA-N -1 3 323.418 2.284 20 70 DEIDHM CCc1cc(=O)[n-]c(CN(C)Cc2ccc3c(c2)OCO3)n1 ZINC000160563470 523832585 /nfs/dbraw/zinc/83/25/85/523832585.db2.gz PUOFEPULXWIFEH-UHFFFAOYSA-N -1 3 301.346 2.105 20 70 DEIDHM COc1ccc(OCCCC(=O)[N-]OCc2cccnc2)cc1 ZINC000160746340 524941469 /nfs/dbraw/zinc/94/14/69/524941469.db2.gz LOQKEEIEZNVFCX-UHFFFAOYSA-N -1 3 316.357 2.497 20 70 DEIDHM Cc1noc(C)c1S(=O)(=O)[N-]C1CCC(OC(C)C)CC1 ZINC000159400115 539581971 /nfs/dbraw/zinc/58/19/71/539581971.db2.gz DGAIVYGPXNRSCP-UHFFFAOYSA-N -1 3 316.423 2.306 20 70 DEIDHM COc1cc(/C=C/C(=O)[N-]OCc2cccnc2)ccc1F ZINC000161066762 291671829 /nfs/dbraw/zinc/67/18/29/291671829.db2.gz QQXGUNDKHGEHIP-FNORWQNLSA-N -1 3 302.305 2.491 20 70 DEIDHM CC(C)Oc1cncc(C(=O)Nc2nnc(C(F)(F)F)[n-]2)c1 ZINC000160803946 402361205 /nfs/dbraw/zinc/36/12/05/402361205.db2.gz DUCKJMWGWFJZCN-UHFFFAOYSA-N -1 3 315.255 2.258 20 70 DEIDHM CC(C)Oc1cncc(C(=O)Nc2nc(C(F)(F)F)n[n-]2)c1 ZINC000160803946 402361206 /nfs/dbraw/zinc/36/12/06/402361206.db2.gz DUCKJMWGWFJZCN-UHFFFAOYSA-N -1 3 315.255 2.258 20 70 DEIDHM Cc1cccc(C[N-]S(=O)(=O)Cc2c(F)cccc2F)n1 ZINC000160934153 402365949 /nfs/dbraw/zinc/36/59/49/402365949.db2.gz HGKFWUXNLBUQJM-UHFFFAOYSA-N -1 3 312.341 2.288 20 70 DEIDHM CC(C)CSCCCNC(=O)c1ccc2c(c1)C(=O)[N-]C2=O ZINC000160648566 519768559 /nfs/dbraw/zinc/76/85/59/519768559.db2.gz JQODTERIURUAIN-UHFFFAOYSA-N -1 3 320.414 2.079 20 70 DEIDHM CC[C@@H](C)OCC(=O)Nc1n[n-]c(-c2ccccc2OC)n1 ZINC000160539847 522254067 /nfs/dbraw/zinc/25/40/67/522254067.db2.gz GQCIMPQXHHKOTH-SNVBAGLBSA-N -1 3 304.350 2.234 20 70 DEIDHM CCCc1cc(C(=O)Nc2nnc(-c3ccc(C)o3)[n-]2)n[nH]1 ZINC000160422622 539586321 /nfs/dbraw/zinc/58/63/21/539586321.db2.gz JVSQHPNYSXPXGT-UHFFFAOYSA-N -1 3 300.322 2.301 20 70 DEIDHM CCCc1cc(C(=O)Nc2nc(-c3ccc(C)o3)n[n-]2)n[nH]1 ZINC000160422622 539586324 /nfs/dbraw/zinc/58/63/24/539586324.db2.gz JVSQHPNYSXPXGT-UHFFFAOYSA-N -1 3 300.322 2.301 20 70 DEIDHM CCCc1cc(C(=O)Nc2n[n-]c(-c3ccc(C)o3)n2)n[nH]1 ZINC000160422622 539586328 /nfs/dbraw/zinc/58/63/28/539586328.db2.gz JVSQHPNYSXPXGT-UHFFFAOYSA-N -1 3 300.322 2.301 20 70 DEIDHM Cc1cccc(C(=O)N2CCN(C(=O)OCC(C)C)CC2)c1[O-] ZINC000160312915 291665373 /nfs/dbraw/zinc/66/53/73/291665373.db2.gz WGNFABMLCHKHFV-UHFFFAOYSA-N -1 3 320.389 2.251 20 70 DEIDHM CCc1cc(=O)[n-]c(CN2CCN(Cc3ccccc3)CC2)n1 ZINC000160469223 402347020 /nfs/dbraw/zinc/34/70/20/402347020.db2.gz HFVSWJSDSNYRGN-UHFFFAOYSA-N -1 3 312.417 2.062 20 70 DEIDHM COc1cc(C(=O)NCCc2cccs2)cc(OC)c1[O-] ZINC000161009146 402369420 /nfs/dbraw/zinc/36/94/20/402369420.db2.gz YLLLEBKTHDYIDT-UHFFFAOYSA-N -1 3 307.371 2.443 20 70 DEIDHM COc1cc(CCC(=O)[N-]OCc2cccnc2)cc(OC)c1 ZINC000160770427 522324234 /nfs/dbraw/zinc/32/42/34/522324234.db2.gz WIMGBDFPGXFECP-UHFFFAOYSA-N -1 3 316.357 2.279 20 70 DEIDHM Cc1nc(S(=O)(=O)[N-]C[C@H](C)c2ccc(C)cc2)cn1C ZINC000159673334 527012998 /nfs/dbraw/zinc/01/29/98/527012998.db2.gz PSVKPXQGQDSHBM-LBPRGKRZSA-N -1 3 307.419 2.119 20 70 DEIDHM Cc1ccc([C@@H](O)C[N-]S(=O)(=O)c2ccc(C)cc2F)cc1 ZINC000159438541 197353733 /nfs/dbraw/zinc/35/37/33/197353733.db2.gz VWUCWIGNBKOPNS-HNNXBMFYSA-N -1 3 323.389 2.454 20 70 DEIDHM Cc1ncc(C[N-]S(=O)(=O)Cc2c(F)cccc2F)s1 ZINC000161169685 402376135 /nfs/dbraw/zinc/37/61/35/402376135.db2.gz FMNYUJQNEXYPBQ-UHFFFAOYSA-N -1 3 318.370 2.349 20 70 DEIDHM CC[C@H](C)OCC(=O)Nc1n[n-]c(-c2ccccc2OC)n1 ZINC000160539960 521755248 /nfs/dbraw/zinc/75/52/48/521755248.db2.gz GQCIMPQXHHKOTH-JTQLQIEISA-N -1 3 304.350 2.234 20 70 DEIDHM CC(C)(C)[C@H](CC1CCCCC1)NC(=O)C[C@@H]1NC(=O)[N-]C1=O ZINC000160101039 197385300 /nfs/dbraw/zinc/38/53/00/197385300.db2.gz WXNLESWPMDKENI-STQMWFEESA-N -1 3 323.437 2.086 20 70 DEIDHM CC1([N-]S(=O)(=O)c2ccc(F)cc2Cl)CCOCC1 ZINC000160999879 402368761 /nfs/dbraw/zinc/36/87/61/402368761.db2.gz AXKVDFNHQBOSLC-UHFFFAOYSA-N -1 3 307.774 2.327 20 70 DEIDHM CC(=O)Nc1ccc([O-])c(C(=O)N2CC[C@H](OCC(C)C)C2)c1 ZINC000161504044 402390115 /nfs/dbraw/zinc/39/01/15/402390115.db2.gz BOAAIXLEOJMGHV-AWEZNQCLSA-N -1 3 320.389 2.238 20 70 DEIDHM Cc1ccc(C[C@H](C)[N-]S(=O)(=O)c2cn(C)c(C)n2)s1 ZINC000159633113 186131857 /nfs/dbraw/zinc/13/18/57/186131857.db2.gz XYNBRHSWHFCYIA-VIFPVBQESA-N -1 3 313.448 2.008 20 70 DEIDHM Cc1cc(C(=O)[N-]c2nc(C)no2)nn1-c1ccc(F)cc1F ZINC000159890614 197371590 /nfs/dbraw/zinc/37/15/90/197371590.db2.gz OOLMSEOCBYAXAZ-UHFFFAOYSA-N -1 3 319.271 2.403 20 70 DEIDHM O=C(C[C@H]1CSCCS1)Nc1nnc(-c2ccccn2)[n-]1 ZINC000160544346 402350548 /nfs/dbraw/zinc/35/05/48/402350548.db2.gz BRKMLJYFPZIVOI-VIFPVBQESA-N -1 3 321.431 2.044 20 70 DEIDHM O=C(C[C@H]1CSCCS1)Nc1nc(-c2ccccn2)n[n-]1 ZINC000160544346 402350552 /nfs/dbraw/zinc/35/05/52/402350552.db2.gz BRKMLJYFPZIVOI-VIFPVBQESA-N -1 3 321.431 2.044 20 70 DEIDHM O=C(C[C@H]1CSCCS1)Nc1n[n-]c(-c2ccccn2)n1 ZINC000160544346 402350555 /nfs/dbraw/zinc/35/05/55/402350555.db2.gz BRKMLJYFPZIVOI-VIFPVBQESA-N -1 3 321.431 2.044 20 70 DEIDHM CCc1cc(=O)[n-]c(CN2CCN(C)C[C@@H]2c2ccccc2)n1 ZINC000161329568 402382679 /nfs/dbraw/zinc/38/26/79/402382679.db2.gz DAQGRGQPDKFJDY-MRXNPFEDSA-N -1 3 312.417 2.233 20 70 DEIDHM Cc1ccc([C@H](O)C[N-]S(=O)(=O)c2cc(C)ccc2F)cc1 ZINC000159437826 525976469 /nfs/dbraw/zinc/97/64/69/525976469.db2.gz BLVGEVAMLHTZME-OAHLLOKOSA-N -1 3 323.389 2.454 20 70 DEIDHM CC(C)CO[N-]C(=O)Nc1ccc(CCN2CCOCC2)cc1 ZINC000159442840 519759174 /nfs/dbraw/zinc/75/91/74/519759174.db2.gz DFFRRGVPMZMIOY-UHFFFAOYSA-N -1 3 321.421 2.270 20 70 DEIDHM COc1cccc(C(=O)NCc2ccc(OC)c(OC)c2)c1[O-] ZINC000216784463 539726362 /nfs/dbraw/zinc/72/63/62/539726362.db2.gz MAEGQRZINDOSGZ-UHFFFAOYSA-N -1 3 317.341 2.348 20 70 DEIDHM O=S(=O)([N-]C[C@H](O)C1CCCCC1)c1ccc(F)c(F)c1 ZINC000159551923 186127028 /nfs/dbraw/zinc/12/70/28/186127028.db2.gz GZAXRQQCFRGKQZ-AWEZNQCLSA-N -1 3 319.373 2.184 20 70 DEIDHM CC[C@@H](COC)[N-]S(=O)(=O)c1cc(OC)ccc1Cl ZINC000160296601 197398667 /nfs/dbraw/zinc/39/86/67/197398667.db2.gz JOPYKAHGKCPCQX-VIFPVBQESA-N -1 3 307.799 2.052 20 70 DEIDHM COC(=O)Cc1n[n-]c(NC(=O)CC[C@H](C)c2ccccc2)n1 ZINC000160310443 402340588 /nfs/dbraw/zinc/34/05/88/402340588.db2.gz GCXZBSGTGZCMHW-NSHDSACASA-N -1 3 316.361 2.043 20 70 DEIDHM COC(=O)Cc1nnc(NC(=O)CC[C@H](C)c2ccccc2)[n-]1 ZINC000160310443 402340591 /nfs/dbraw/zinc/34/05/91/402340591.db2.gz GCXZBSGTGZCMHW-NSHDSACASA-N -1 3 316.361 2.043 20 70 DEIDHM COC(=O)Cc1nc(NC(=O)CC[C@H](C)c2ccccc2)n[n-]1 ZINC000160310443 402340594 /nfs/dbraw/zinc/34/05/94/402340594.db2.gz GCXZBSGTGZCMHW-NSHDSACASA-N -1 3 316.361 2.043 20 70 DEIDHM CCC(O)(CC)C[N-]S(=O)(=O)c1cc(C)c(F)cc1F ZINC000160216049 402338024 /nfs/dbraw/zinc/33/80/24/402338024.db2.gz MRRAWMHQBQPNQD-UHFFFAOYSA-N -1 3 307.362 2.103 20 70 DEIDHM COC(=O)Cc1n[n-]c(NC(=O)CC[C@@H](C)c2ccccc2)n1 ZINC000160310569 267454669 /nfs/dbraw/zinc/45/46/69/267454669.db2.gz GCXZBSGTGZCMHW-LLVKDONJSA-N -1 3 316.361 2.043 20 70 DEIDHM COC(=O)Cc1nnc(NC(=O)CC[C@@H](C)c2ccccc2)[n-]1 ZINC000160310569 267454671 /nfs/dbraw/zinc/45/46/71/267454671.db2.gz GCXZBSGTGZCMHW-LLVKDONJSA-N -1 3 316.361 2.043 20 70 DEIDHM COC(=O)Cc1nc(NC(=O)CC[C@@H](C)c2ccccc2)n[n-]1 ZINC000160310569 267454675 /nfs/dbraw/zinc/45/46/75/267454675.db2.gz GCXZBSGTGZCMHW-LLVKDONJSA-N -1 3 316.361 2.043 20 70 DEIDHM NC(=O)[C@@H]1CCCCC[C@H]1NC(=O)Cc1ccc([O-])cc1Cl ZINC000160385903 526959806 /nfs/dbraw/zinc/95/98/06/526959806.db2.gz WORFNEFFZXEDBA-TZMCWYRMSA-N -1 3 324.808 2.139 20 70 DEIDHM Cc1cccc(C(=O)N2CCC(N3CCCCC3=O)CC2)c1[O-] ZINC000159457687 197354939 /nfs/dbraw/zinc/35/49/39/197354939.db2.gz UIEQKOCZYAVAQY-UHFFFAOYSA-N -1 3 316.401 2.318 20 70 DEIDHM Cc1ccc(-c2nnc(NC(=O)[C@H]3COc4ccccc43)[n-]2)o1 ZINC000160403552 402344290 /nfs/dbraw/zinc/34/42/90/402344290.db2.gz LVQQVALCATVKKL-NSHDSACASA-N -1 3 310.313 2.488 20 70 DEIDHM Cc1ccc(-c2n[n-]c(NC(=O)[C@H]3COc4ccccc43)n2)o1 ZINC000160403552 402344292 /nfs/dbraw/zinc/34/42/92/402344292.db2.gz LVQQVALCATVKKL-NSHDSACASA-N -1 3 310.313 2.488 20 70 DEIDHM Cc1ccc(-c2nc(NC(=O)[C@H]3COc4ccccc43)n[n-]2)o1 ZINC000160403552 402344293 /nfs/dbraw/zinc/34/42/93/402344293.db2.gz LVQQVALCATVKKL-NSHDSACASA-N -1 3 310.313 2.488 20 70 DEIDHM CCS(=O)(=O)c1ccccc1C(=O)Nc1ccccc1[O-] ZINC000161183110 402376305 /nfs/dbraw/zinc/37/63/05/402376305.db2.gz FCQMUDZCMKTKHG-UHFFFAOYSA-N -1 3 305.355 2.438 20 70 DEIDHM COc1cc(C(=O)NCc2ccccc2F)cc(OC)c1[O-] ZINC000160924610 197450421 /nfs/dbraw/zinc/45/04/21/197450421.db2.gz IIHPZKVTUQLIEV-UHFFFAOYSA-N 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