smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOC(=O)[C@H](N1CCCC1=O)n1cc(I)c(=O)[n-]c1=O ZINC000000727230 557073889 /nfs/dbraw/zinc/07/38/89/557073889.db2.gz RDWUEDLTTMOXHA-SNVBAGLBSA-N -1 3 407.164 -0.175 50 0 HBAAHM CCOC(=O)Cn1c(=O)c(C(=O)[N-]C(=O)OCC)cn(Cc2ccccn2)c1=O ZINC000001039302 557152356 /nfs/dbraw/zinc/15/23/56/557152356.db2.gz KZONQWIHUDRNMV-UHFFFAOYSA-N -1 3 404.379 -0.097 50 0 HBAAHM O=c1[n-]cnc2c1nc(N1CC[C@H](c3ccccc3)C1)n2[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O ZINC000001507679 557270698 /nfs/dbraw/zinc/27/06/98/557270698.db2.gz BQDSOBROADHSRZ-CPJSGKAGSA-N -1 3 413.434 -0.275 50 0 HBAAHM Cn1c2c(c(=O)n(C)c1=O)[C@@]([N-]S(=O)(=O)c1ccccc1)(C(F)(F)F)C(=O)N2 ZINC000002487759 568775459 /nfs/dbraw/zinc/77/54/59/568775459.db2.gz RCHZUTKPZVEPCR-AWEZNQCLSA-N -1 3 418.353 -0.228 50 0 HBAAHM Cn1c2c(c(=O)n(C)c1=O)[C@]([N-]S(=O)(=O)c1ccccc1)(C(F)(F)F)C(=O)N2 ZINC000002487761 568775433 /nfs/dbraw/zinc/77/54/33/568775433.db2.gz RCHZUTKPZVEPCR-CQSZACIVSA-N -1 3 418.353 -0.228 50 0 HBAAHM CCN(CC)S(=O)(=O)c1ccc(NC(=O)COC(=O)c2c[nH]c(=O)[n-]c2=O)cc1 ZINC000002638140 568792826 /nfs/dbraw/zinc/79/28/26/568792826.db2.gz WTNHGANYVLQYHD-UHFFFAOYSA-N -1 3 424.435 -0.111 50 0 HBAAHM NS(=O)(=O)c1ccc(CCNC(=O)Cn2[n-]c(=O)c3ccccc3c2=O)cc1 ZINC000002660834 568799186 /nfs/dbraw/zinc/79/91/86/568799186.db2.gz HRNSRANXUDGKPO-UHFFFAOYSA-N -1 3 402.432 -0.304 50 0 HBAAHM CCOC(=O)[C@@H](N1CCCC1=O)n1cc(I)c(=O)[n-]c1=O ZINC000003153167 557451759 /nfs/dbraw/zinc/45/17/59/557451759.db2.gz RDWUEDLTTMOXHA-JTQLQIEISA-N -1 3 407.164 -0.175 50 0 HBAAHM CCN(CC)S(=O)(=O)c1ccc(NC(=O)COC(=O)c2cc(=O)[n-]c(=O)[nH]2)cc1 ZINC000003331866 568882121 /nfs/dbraw/zinc/88/21/21/568882121.db2.gz IQGHENIXROQVOQ-UHFFFAOYSA-N -1 3 424.435 -0.111 50 0 HBAAHM O=c1[n-]cnc2c1nc(N1CC[C@H](c3ccccc3)C1)n2[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O ZINC000004018104 560597170 /nfs/dbraw/zinc/59/71/70/560597170.db2.gz BQDSOBROADHSRZ-BRDQJBEXSA-N -1 3 413.434 -0.275 50 0 HBAAHM COC(=O)C1CCN(C(=O)COC(=O)Cn2[n-]c(=O)c3ccccc3c2=O)CC1 ZINC000004278104 568958134 /nfs/dbraw/zinc/95/81/34/568958134.db2.gz JPDMMFOBZDMGHZ-UHFFFAOYSA-N -1 3 403.391 -0.355 50 0 HBAAHM Cc1[nH]c(=O)[n-]c(=O)c1S(=O)(=O)N1CCC[C@H](C(=O)NCc2cccnc2)C1 ZINC000004794244 559066101 /nfs/dbraw/zinc/06/61/01/559066101.db2.gz JCVZUBROQFDQHI-ZDUSSCGKSA-N -1 3 407.452 -0.516 50 0 HBAAHM Cc1[nH]c(=O)[n-]c(=O)c1S(=O)(=O)N1CCC[C@@H](C(=O)NCc2cccnc2)C1 ZINC000004794246 559066055 /nfs/dbraw/zinc/06/60/55/559066055.db2.gz JCVZUBROQFDQHI-CYBMUJFWSA-N -1 3 407.452 -0.516 50 0 HBAAHM O=c1[n-]cnc2c1nc(N1CC[C@@H](c3ccccc3)C1)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000008739976 560638538 /nfs/dbraw/zinc/63/85/38/560638538.db2.gz BQDSOBROADHSRZ-BYMDKACISA-N -1 3 413.434 -0.275 50 0 biogenic HBAAHM O=c1[n-]cnc2c1nc(N1CC[C@H](c3ccccc3)C1)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000008739977 560638621 /nfs/dbraw/zinc/63/86/21/560638621.db2.gz BQDSOBROADHSRZ-BPAMBQHCSA-N -1 3 413.434 -0.275 50 0 biogenic HBAAHM O=C(COC(=O)CC[N-]S(=O)(=O)c1cccs1)N[C@@H]1CCS(=O)(=O)C1 ZINC000008882334 571140530 /nfs/dbraw/zinc/14/05/30/571140530.db2.gz DOTWGJGVQVKFSD-SNVBAGLBSA-N -1 3 410.495 -0.737 50 0 HBAAHM O=C(COC(=O)CC[N-]S(=O)(=O)c1cccs1)N[C@H]1CCS(=O)(=O)C1 ZINC000008882338 571140584 /nfs/dbraw/zinc/14/05/84/571140584.db2.gz DOTWGJGVQVKFSD-JTQLQIEISA-N -1 3 410.495 -0.737 50 0 HBAAHM COC(=S)[N-][C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O ZINC000009033321 571212707 /nfs/dbraw/zinc/21/27/07/571212707.db2.gz UBRHYUKQNCYFNL-UXXRCYHCSA-N -1 3 421.424 -0.410 50 0 biogenic HBAAHM O=C(C[C@H]1NC(=O)[N-]C1=O)N1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1 ZINC000009153999 571231609 /nfs/dbraw/zinc/23/16/09/571231609.db2.gz RDBFWXJPUVIVEZ-MRXNPFEDSA-N -1 3 420.491 -0.004 50 0 HBAAHM O=C(C[C@@H]1NC(=O)[N-]C1=O)N1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1 ZINC000009154000 571231616 /nfs/dbraw/zinc/23/16/16/571231616.db2.gz RDBFWXJPUVIVEZ-INIZCTEOSA-N -1 3 420.491 -0.004 50 0 HBAAHM O=C(Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)c1c[nH]c(=O)[n-]c1=O ZINC000009662188 571277714 /nfs/dbraw/zinc/27/77/14/571277714.db2.gz UTFRQRKRLITWGA-UHFFFAOYSA-N -1 3 414.827 -0.010 50 0 HBAAHM O=C(COC(=O)Cn1[n-]c(=O)c2ccccc2c1=O)NCCN1C(=O)CSC1=O ZINC000009730348 571282802 /nfs/dbraw/zinc/28/28/02/571282802.db2.gz OEZFAZLUPJCNKK-UHFFFAOYSA-N -1 3 420.403 -0.955 50 0 HBAAHM CCOC(=O)[N-]C(=O)COC(=O)CNS(=O)(=O)c1ccc(NC(C)=O)cc1 ZINC000009883916 569251573 /nfs/dbraw/zinc/25/15/73/569251573.db2.gz DVJABLHYQJUACP-UHFFFAOYSA-N -1 3 401.397 -0.261 50 0 HBAAHM CCOC([O-])=NC(=O)COC(=O)CNS(=O)(=O)c1ccc(NC(C)=O)cc1 ZINC000009883916 569251572 /nfs/dbraw/zinc/25/15/72/569251572.db2.gz DVJABLHYQJUACP-UHFFFAOYSA-N -1 3 401.397 -0.261 50 0 HBAAHM CCOC(=O)[N-]C(=O)COC(=O)CNS(=O)(=O)c1ccc2c(c1)OCCCO2 ZINC000010069698 571294713 /nfs/dbraw/zinc/29/47/13/571294713.db2.gz FSWIXZOTTUMLBV-UHFFFAOYSA-N -1 3 416.408 -0.058 50 0 HBAAHM CCOC([O-])=NC(=O)COC(=O)CNS(=O)(=O)c1ccc2c(c1)OCCCO2 ZINC000010069698 571294712 /nfs/dbraw/zinc/29/47/12/571294712.db2.gz FSWIXZOTTUMLBV-UHFFFAOYSA-N -1 3 416.408 -0.058 50 0 HBAAHM CCOc1ccc(Nc2nc3c(nc[n-]c3=O)n2[C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)cc1 ZINC000012082299 569399522 /nfs/dbraw/zinc/39/95/22/569399522.db2.gz XYOUMHBIKCGNOI-MBMVNNNZSA-N -1 3 403.395 -0.127 50 0 HBAAHM O=C(C[C@@H]1NC(=O)[N-]C1=O)N1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1 ZINC000012748358 568934669 /nfs/dbraw/zinc/93/46/69/568934669.db2.gz YMDOPHBMTDCPIV-NSHDSACASA-N -1 3 402.379 -0.604 50 0 HBAAHM O=C(C[C@H]1NC(=O)[N-]C1=O)N1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1 ZINC000012748362 568934750 /nfs/dbraw/zinc/93/47/50/568934750.db2.gz YMDOPHBMTDCPIV-LLVKDONJSA-N -1 3 402.379 -0.604 50 0 HBAAHM O=C(C[C@@H]1NC(=O)[N-]C1=O)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 ZINC000012748368 568934689 /nfs/dbraw/zinc/93/46/89/568934689.db2.gz VVLVYELNVSCRDL-HNNXBMFYSA-N -1 3 406.464 -0.394 50 0 HBAAHM O=C(C[C@H]1NC(=O)[N-]C1=O)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 ZINC000012748374 568934712 /nfs/dbraw/zinc/93/47/12/568934712.db2.gz VVLVYELNVSCRDL-OAHLLOKOSA-N -1 3 406.464 -0.394 50 0 HBAAHM CCOc1ccc(S(=O)(=O)N2CCN(C(=O)CC[C@@H]3NC(=O)[N-]C3=O)CC2)cc1 ZINC000012899544 569020548 /nfs/dbraw/zinc/02/05/48/569020548.db2.gz ZSRHZFCGZFHPDC-HNNXBMFYSA-N -1 3 424.479 -0.094 50 0 HBAAHM CCOc1ccc(S(=O)(=O)N2CCN(C(=O)CC[C@H]3NC(=O)[N-]C3=O)CC2)cc1 ZINC000012899554 569020572 /nfs/dbraw/zinc/02/05/72/569020572.db2.gz ZSRHZFCGZFHPDC-OAHLLOKOSA-N -1 3 424.479 -0.094 50 0 HBAAHM O=C(CC[C@@H]1NC(=O)[N-]C1=O)N1CCN(Cc2cc(=O)n3ccsc3n2)CC1 ZINC000012982091 569047273 /nfs/dbraw/zinc/04/72/73/569047273.db2.gz ZWGCGRQQTZPXPV-LBPRGKRZSA-N -1 3 404.452 -0.612 50 0 HBAAHM O=C(CC[C@H]1NC(=O)[N-]C1=O)N1CCN(Cc2cc(=O)n3ccsc3n2)CC1 ZINC000012982093 569047296 /nfs/dbraw/zinc/04/72/96/569047296.db2.gz ZWGCGRQQTZPXPV-GFCCVEGCSA-N -1 3 404.452 -0.612 50 0 HBAAHM COc1ccc(NC(=O)Cn2[n-]c(=O)c3ccccc3c2=O)cc1S(N)(=O)=O ZINC000013130075 558519804 /nfs/dbraw/zinc/51/98/04/558519804.db2.gz YODQOJQIKUTRBU-UHFFFAOYSA-N -1 3 404.404 -0.016 50 0 HBAAHM O=C(CN1CCN(C(=O)CC[N-]S(=O)(=O)c2ccccc2F)CC1)NC1CC1 ZINC000014201715 558637044 /nfs/dbraw/zinc/63/70/44/558637044.db2.gz KAVIQEURVNUWPT-UHFFFAOYSA-N -1 3 412.487 -0.083 50 0 HBAAHM Cc1[nH]c(=O)[n-]c(=O)c1S(=O)(=O)N1CCN(C(=O)c2cc(C3CC3)n[nH]2)CC1 ZINC000015680624 568967594 /nfs/dbraw/zinc/96/75/94/568967594.db2.gz ZHAGQYPORYFUBO-UHFFFAOYSA-N -1 3 408.440 -0.881 50 0 HBAAHM Cc1[nH]c(=O)[n-]c(=O)c1S(=O)(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1 ZINC000019848926 558295106 /nfs/dbraw/zinc/29/51/06/558295106.db2.gz POVSXAAVUPZGFH-UHFFFAOYSA-N -1 3 408.436 -0.393 50 0 HBAAHM NC(=O)C1(N2CCCCC2)CCN(Cc2c(C(=O)[O-])nnn2-c2nonc2N)CC1 ZINC000020572348 526849079 /nfs/dbraw/zinc/84/90/79/526849079.db2.gz ACQUFQVNSJGPHH-UHFFFAOYSA-N -1 3 419.446 -0.764 50 0 HBAAHM Cc1[nH]c(=O)[n-]c(=O)c1S(=O)(=O)N1CCC(C(=O)NC[C@@H]2CCCO2)CC1 ZINC000020733634 558407222 /nfs/dbraw/zinc/40/72/22/558407222.db2.gz ONDDKCJVSPBHGZ-LBPRGKRZSA-N -1 3 400.457 -0.932 50 0 HBAAHM Cc1[nH]c(=O)[n-]c(=O)c1S(=O)(=O)N1CCC(C(=O)NC[C@H]2CCCO2)CC1 ZINC000020733637 558407196 /nfs/dbraw/zinc/40/71/96/558407196.db2.gz ONDDKCJVSPBHGZ-GFCCVEGCSA-N -1 3 400.457 -0.932 50 0 HBAAHM CN(C[C@@H](O)CNS(=O)(=O)[O-])C[C@@H](O)COc1ccc(Br)cc1 ZINC000022205842 1068370008 /nfs/dbraw/zinc/37/00/08/1068370008.db2.gz GCIRGNWSVGSJQW-NWDGAFQWSA-N -1 3 413.290 -0.126 50 0 HBAAHM CN(C[C@@H](O)COc1ccc(Br)cc1)C[C@H](O)CNS(=O)(=O)[O-] ZINC000022205845 1068369918 /nfs/dbraw/zinc/36/99/18/1068369918.db2.gz GCIRGNWSVGSJQW-VXGBXAGGSA-N -1 3 413.290 -0.126 50 0 HBAAHM O=C(CN1CCN(C(=O)Cn2[n-]c(=O)c3ccccc3c2=O)CC1)N1CCOCC1 ZINC000022763942 558508245 /nfs/dbraw/zinc/50/82/45/558508245.db2.gz LVXQLXLIYNRYDX-UHFFFAOYSA-N -1 3 415.450 -0.895 50 0 HBAAHM CS(=O)(=O)[N-]c1ccc(C(=O)N2CCN(C(=O)CN3CCOCC3)CC2)cc1 ZINC000029605585 558717935 /nfs/dbraw/zinc/71/79/35/558717935.db2.gz SYYFMIPBGYLAKY-UHFFFAOYSA-N -1 3 410.496 -0.325 50 0 HBAAHM COc1cc([O-])cc(C)c1C(=O)O[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O ZINC000031160363 291166657 /nfs/dbraw/zinc/16/66/57/291166657.db2.gz RARUJUZFKGDIOM-RAEVTNRLSA-N -1 3 408.363 -0.965 50 0 biogenic,in-vitro HBAAHM Cc1[nH]c(=O)[n-]c(=O)c1S(=O)(=O)N1CCC[C@@H](C(=O)NCc2ccncc2)C1 ZINC000031810573 568932425 /nfs/dbraw/zinc/93/24/25/568932425.db2.gz ZLSTYHPUSIZMIR-CYBMUJFWSA-N -1 3 407.452 -0.516 50 0 HBAAHM Cc1[nH]c(=O)[n-]c(=O)c1S(=O)(=O)N1CCC[C@H](C(=O)NCc2ccncc2)C1 ZINC000031810578 568932528 /nfs/dbraw/zinc/93/25/28/568932528.db2.gz ZLSTYHPUSIZMIR-ZDUSSCGKSA-N -1 3 407.452 -0.516 50 0 HBAAHM Cc1[nH]c(=O)[n-]c(=O)c1S(=O)(=O)N1CCC[C@@H](C(=O)NCc2ccccn2)C1 ZINC000031812182 525403126 /nfs/dbraw/zinc/40/31/26/525403126.db2.gz ICQGKJHJXZLLSX-GFCCVEGCSA-N -1 3 407.452 -0.516 50 0 HBAAHM Cc1[nH]c(=O)[n-]c(=O)c1S(=O)(=O)N1CCC[C@H](C(=O)NCc2ccccn2)C1 ZINC000031812187 525401212 /nfs/dbraw/zinc/40/12/12/525401212.db2.gz ICQGKJHJXZLLSX-LBPRGKRZSA-N -1 3 407.452 -0.516 50 0 HBAAHM Cc1n[nH]c(C)c1S(=O)(=O)[N-]N=c1ccc(S(=O)(=O)N2CCOCC2)c[nH]1 ZINC000032093742 526504645 /nfs/dbraw/zinc/50/46/45/526504645.db2.gz VJERYCNQYXXOCA-UHFFFAOYSA-N -1 3 416.485 -0.252 50 0 HBAAHM CCOc1ccc(S(=O)(=O)N2CCN(C(=O)c3cn(C)c(=O)[n-]c3=O)CC2)cc1 ZINC000032913059 521196363 /nfs/dbraw/zinc/19/63/63/521196363.db2.gz BRCQAINKWZYAAR-UHFFFAOYSA-N -1 3 422.463 -0.381 50 0 HBAAHM CN(C[C@H](O)CNS(=O)(=O)[O-])C[C@H](O)COc1ccc(Br)cc1 ZINC000034133974 1069244592 /nfs/dbraw/zinc/24/45/92/1069244592.db2.gz GCIRGNWSVGSJQW-NEPJUHHUSA-N -1 3 413.290 -0.126 50 0 HBAAHM CN(C[C@@H](O)CNS(=O)(=O)[O-])C[C@H](O)COc1ccc(Br)cc1 ZINC000034133976 1069244441 /nfs/dbraw/zinc/24/44/41/1069244441.db2.gz GCIRGNWSVGSJQW-RYUDHWBXSA-N -1 3 413.290 -0.126 50 0 HBAAHM Cc1noc(C)c1S(=O)(=O)[N-]CCC(=O)N1CCN(CC(=O)NC2CC2)CC1 ZINC000035336427 569033144 /nfs/dbraw/zinc/03/31/44/569033144.db2.gz BASMMDUKEGVVOM-UHFFFAOYSA-N -1 3 413.500 -0.617 50 0 HBAAHM 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