smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[C@@H](O)c1cc2n(n1)CCN(C(=O)c1c[n-]c3ccc(F)cc3c1=O)C2 ZINC000217207030 206363438 /nfs/dbraw/zinc/36/34/38/206363438.db2.gz PNBOYHWZEXKPFJ-SNVBAGLBSA-N -1 3 356.357 1.985 50 70 FDIAHM COc1ccc([C@@H](CC(N)=O)c2oc(C)cc(=O)c2[O-])c(OC)c1OC ZINC000217702066 206366301 /nfs/dbraw/zinc/36/63/01/206366301.db2.gz DWMYDORCKFHIRJ-LLVKDONJSA-N -1 3 363.366 1.687 50 70 FDIAHM Cn1cccc1CNC(=O)Cn1ccc2c1cccc2[N-]S(C)(=O)=O ZINC000218159507 527393910 /nfs/dbraw/zinc/39/39/10/527393910.db2.gz JIGCKHQEFXGQDL-UHFFFAOYSA-N -1 3 360.439 1.668 50 70 FDIAHM CC(=O)N1CC(Nc2ccc(-c3nn4cnnc4s3)c([O-])c2)=CC1=O ZINC000218573947 206371327 /nfs/dbraw/zinc/37/13/27/206371327.db2.gz UQDLGKMGVQQTCG-UHFFFAOYSA-N -1 3 356.367 1.243 50 70 FDIAHM Cn1cc([C@@H]([N-]S(=O)(=O)c2ccc(Cl)s2)C2CC(O)C2)cn1 ZINC000218482853 206370027 /nfs/dbraw/zinc/37/00/27/206370027.db2.gz 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O=C(N[C@@H]1COCC[C@@H]1OCc1cscn1)c1ccc2n[n-]nc2c1 ZINC000218132886 222677247 /nfs/dbraw/zinc/67/72/47/222677247.db2.gz GRTBZRJNLCGPTJ-CABCVRRESA-N -1 3 359.411 1.519 50 70 FDIAHM COc1cc([C@@H](CC(N)=O)c2oc(C)cc(=O)c2[O-])cc2c1OCCO2 ZINC000217837750 537457717 /nfs/dbraw/zinc/45/77/17/537457717.db2.gz CNLKOZAQIVYPEN-LLVKDONJSA-N -1 3 361.350 1.441 50 70 FDIAHM Cc1ccc(F)c(S(=O)(=O)[N-][C@@H](c2cnn(C)c2)C2CC(O)C2)c1 ZINC000218598041 537463444 /nfs/dbraw/zinc/46/34/44/537463444.db2.gz YZQMYSHMRSDMKE-IJGSQOGDSA-N -1 3 353.419 1.658 50 70 FDIAHM CS(=O)(=O)[N-]c1cccc2c1ccn2CC(=O)NCC1CCOCC1 ZINC000218158669 525226015 /nfs/dbraw/zinc/22/60/15/525226015.db2.gz QOJYPMACXKKZGZ-UHFFFAOYSA-N -1 3 365.455 1.556 50 70 FDIAHM C[C@H](O)c1cc2n(n1)CCCN(C(=O)c1[n-]c(=O)nc3ccccc31)C2 ZINC000217535020 537454892 /nfs/dbraw/zinc/45/48/92/537454892.db2.gz POAHOEPYPAHSLA-NSHDSACASA-N -1 3 353.382 1.219 50 70 FDIAHM Cc1ccc(F)c(S(=O)(=O)[N-][C@H](c2cnn(C)c2)C2CC(O)C2)c1 ZINC000218598100 537462825 /nfs/dbraw/zinc/46/28/25/537462825.db2.gz YZQMYSHMRSDMKE-TZDAIYRESA-N -1 3 353.419 1.658 50 70 FDIAHM CC(C)Cc1cc(C(=O)N2CCC[C@H](CN3CCOCC3)C2)[n-]c(=O)n1 ZINC000216986533 519430007 /nfs/dbraw/zinc/43/00/07/519430007.db2.gz NRKWNXZQOUAACG-OAHLLOKOSA-N -1 3 362.474 1.153 50 70 FDIAHM O=C(Cc1c[nH]c(=O)[n-]c1=O)N[C@@H]1CC2(CCCC2)Oc2ccccc21 ZINC000217583110 537455493 /nfs/dbraw/zinc/45/54/93/537455493.db2.gz JNFHCJZJQPRUJX-CQSZACIVSA-N -1 3 355.394 1.559 50 70 FDIAHM Cc1cc(C(=O)NCc2cc3ccccc3[nH]2)c2c(=O)[n-]c(=O)n(C)c2n1 ZINC000216997261 537452426 /nfs/dbraw/zinc/45/24/26/537452426.db2.gz PPECURYMHCTENZ-UHFFFAOYSA-N -1 3 363.377 1.342 50 70 FDIAHM COc1cc([C@H](CC(N)=O)c2oc(C)cc(=O)c2[O-])cc(OC)c1OC ZINC000217782275 537457146 /nfs/dbraw/zinc/45/71/46/537457146.db2.gz LPFSCGFGACZUSO-NSHDSACASA-N -1 3 363.366 1.687 50 70 FDIAHM Cc1cc(C)n(-c2cccc(CN(C)C(=O)Cc3cc(=O)[n-]c(N)n3)c2)n1 ZINC000217206214 524491963 /nfs/dbraw/zinc/49/19/63/524491963.db2.gz RIDOFQMSUGJJSB-UHFFFAOYSA-N -1 3 366.425 1.356 50 70 FDIAHM Cc1cc(-c2ccncc2)nn1CC[N-]S(=O)(=O)c1cn(C)c(C)n1 ZINC000217872454 526042950 /nfs/dbraw/zinc/04/29/50/526042950.db2.gz AFCHDQZCHTZVSJ-UHFFFAOYSA-N -1 3 360.443 1.274 50 70 FDIAHM O=S(=O)([N-][C@@H]1COCC[C@@H]1OCc1cscn1)N1CCCCC1 ZINC000218564990 537462757 /nfs/dbraw/zinc/46/27/57/537462757.db2.gz ZYUSLHFVEUYGEF-KGLIPLIRSA-N -1 3 361.489 1.138 50 70 FDIAHM CS(=O)(=O)[N-]c1cccc2c1ccn2CC(=O)NCCc1ccco1 ZINC000218198464 525226276 /nfs/dbraw/zinc/22/62/76/525226276.db2.gz CHISKMFGNOEPRQ-UHFFFAOYSA-N -1 3 361.423 1.965 50 70 FDIAHM Cc1ncc(C(=O)N2CCC[C@H](c3nc(-c4cccnc4)no3)C2)c(=O)[n-]1 ZINC000218678618 222686633 /nfs/dbraw/zinc/68/66/33/222686633.db2.gz NKMJMKQJTPLIFX-ZDUSSCGKSA-N -1 3 366.381 1.543 50 70 FDIAHM COc1cc(Cl)c(S(=O)(=O)[N-][C@@H]2CCOC[C@H]2O)cc1Cl ZINC000218587660 206372346 /nfs/dbraw/zinc/37/23/46/206372346.db2.gz BOILBENIAIQREV-NXEZZACHSA-N -1 3 356.227 1.430 50 70 FDIAHM O=C(C[N-]S(=O)(=O)c1cccs1)NCc1cnc2ccccc2c1 ZINC000218633386 206371712 /nfs/dbraw/zinc/37/17/12/206371712.db2.gz DIBPCHMRDSNQOY-UHFFFAOYSA-N -1 3 361.448 1.891 50 70 FDIAHM O=C(CN1CCCCCC1=O)N[C@H]1C[C@@H](c2cc(=O)[n-]c(C3CC3)n2)C1 ZINC000218734742 206373740 /nfs/dbraw/zinc/37/37/40/206373740.db2.gz MLWVZTBOTBVVKY-HDJSIYSDSA-N -1 3 358.442 1.412 50 70 FDIAHM COc1cc(OC)c([C@H](CC(N)=O)c2oc(C)cc(=O)c2[O-])cc1OC ZINC000217592970 206364662 /nfs/dbraw/zinc/36/46/62/206364662.db2.gz ZDPJSBDGLPBNDV-NSHDSACASA-N -1 3 363.366 1.687 50 70 FDIAHM Nc1cc(=O)[n-]c(CCNC(=O)Cc2cc3c(cc2Cl)OCCO3)n1 ZINC000218765525 206374311 /nfs/dbraw/zinc/37/43/11/206374311.db2.gz NDCZTFSJLHDYND-UHFFFAOYSA-N -1 3 364.789 1.090 50 70 FDIAHM NC(=O)c1ccc(O[C@@H]2COCC[C@H]2NC(=O)c2ccc([O-])cc2)cc1 ZINC000218126432 206367389 /nfs/dbraw/zinc/36/73/89/206367389.db2.gz CPRRVZNCBPPGAK-IAGOWNOFSA-N -1 3 356.378 1.457 50 70 FDIAHM CS(=O)(=O)N1CCN(C(=O)c2c[n-]c3ccc(Cl)cc3c2=O)CC1 ZINC000218134543 206367650 /nfs/dbraw/zinc/36/76/50/206367650.db2.gz XDAKQGQLESBQAF-UHFFFAOYSA-N -1 3 369.830 1.311 50 70 FDIAHM CS(=O)(=O)N1CCN(C(=O)c2cnc3ccc(Cl)cc3c2[O-])CC1 ZINC000218134543 206367652 /nfs/dbraw/zinc/36/76/52/206367652.db2.gz XDAKQGQLESBQAF-UHFFFAOYSA-N -1 3 369.830 1.311 50 70 FDIAHM CC(C)Cc1cc(C(=O)N2CCC[C@@H](CN3CCOCC3)C2)[n-]c(=O)n1 ZINC000216986519 519430071 /nfs/dbraw/zinc/43/00/71/519430071.db2.gz NRKWNXZQOUAACG-HNNXBMFYSA-N -1 3 362.474 1.153 50 70 FDIAHM C[C@@H](O)c1cc2n(n1)CCCN(C(=O)c1[n-]c(=O)nc3ccccc31)C2 ZINC000217534942 206364605 /nfs/dbraw/zinc/36/46/05/206364605.db2.gz POAHOEPYPAHSLA-LLVKDONJSA-N -1 3 353.382 1.219 50 70 FDIAHM O=C(COc1ccc2c(c1)NC(=O)CC2)Nc1nnc(C(F)(F)F)[n-]1 ZINC000218504259 206370052 /nfs/dbraw/zinc/37/00/52/206370052.db2.gz RKRVIXFABNNKFR-UHFFFAOYSA-N -1 3 355.276 1.726 50 70 FDIAHM O=C(COc1ccc2c(c1)NC(=O)CC2)Nc1nc(C(F)(F)F)n[n-]1 ZINC000218504259 206370056 /nfs/dbraw/zinc/37/00/56/206370056.db2.gz RKRVIXFABNNKFR-UHFFFAOYSA-N -1 3 355.276 1.726 50 70 FDIAHM COc1ccc2[n-]cc(C(=O)NCCc3nnc4ccccn43)c(=O)c2c1 ZINC000218349711 209665224 /nfs/dbraw/zinc/66/52/24/209665224.db2.gz VZZIRJJDYKRCSG-UHFFFAOYSA-N -1 3 363.377 1.964 50 70 FDIAHM Cc1nn(CCC(=O)NCCn2[n-]c(=O)c3ccccc3c2=O)c(C)c1C ZINC000218293898 526277987 /nfs/dbraw/zinc/27/79/87/526277987.db2.gz VUEUPVQFKVZZQA-UHFFFAOYSA-N -1 3 369.425 1.018 50 70 FDIAHM Cn1cc(C(=O)N2CCC[C@@H]2c2nc3cc(F)ccc3[nH]2)c(=O)[n-]c1=O ZINC000217610258 537456049 /nfs/dbraw/zinc/45/60/49/537456049.db2.gz GEZLRLUHLNFCAP-CYBMUJFWSA-N -1 3 357.345 1.066 50 70 FDIAHM Cc1ccccc1-n1cc(CNC(=O)Cc2c(C)nc(C)[n-]c2=O)cn1 ZINC000217550698 525030429 /nfs/dbraw/zinc/03/04/29/525030429.db2.gz APIASFVJCODQQI-UHFFFAOYSA-N -1 3 351.410 1.740 50 70 FDIAHM Cn1cnc(S(=O)(=O)[N-][C@@H]2COCC[C@@H]2OCc2ccccc2)c1 ZINC000218014411 537457234 /nfs/dbraw/zinc/45/72/34/537457234.db2.gz HAUWESNDCQDQMW-CABCVRRESA-N -1 3 351.428 1.073 50 70 FDIAHM COc1cc(OC)c([C@@H](CC(N)=O)c2oc(C)cc(=O)c2[O-])cc1OC ZINC000217593060 537454997 /nfs/dbraw/zinc/45/49/97/537454997.db2.gz ZDPJSBDGLPBNDV-LLVKDONJSA-N -1 3 363.366 1.687 50 70 FDIAHM CS(=O)(=O)N1CCN(C(=O)c2c[n-]c3cc(Cl)ccc3c2=O)CC1 ZINC000218387533 537463367 /nfs/dbraw/zinc/46/33/67/537463367.db2.gz BKJJLSJJSSESAF-UHFFFAOYSA-N -1 3 369.830 1.311 50 70 FDIAHM C[C@H](O)c1cc2n(n1)CCN(C(=O)c1c[n-]c3ccc(F)cc3c1=O)C2 ZINC000217207039 537453565 /nfs/dbraw/zinc/45/35/65/537453565.db2.gz PNBOYHWZEXKPFJ-JTQLQIEISA-N -1 3 356.357 1.985 50 70 FDIAHM COc1ccc(OCC2CCN(C(=O)c3cn(C)c(=O)[n-]c3=O)CC2)cc1 ZINC000218497030 524937170 /nfs/dbraw/zinc/93/71/70/524937170.db2.gz KFYSKHDEDLQRGR-UHFFFAOYSA-N -1 3 373.409 1.013 50 70 FDIAHM Cc1noc(C)c1S(=O)(=O)[N-][C@@H](Cc1ccncc1)C1CC(O)C1 ZINC000217997385 526555377 /nfs/dbraw/zinc/55/53/77/526555377.db2.gz ZJUPUMXJOOQTQX-NRXISQOPSA-N -1 3 351.428 1.347 50 70 FDIAHM COCCc1noc([C@@H]2CCCCN2C(=O)c2ccc3n[n-]nc3c2)n1 ZINC000218691067 537465383 /nfs/dbraw/zinc/46/53/83/537465383.db2.gz LGRRXSWJWYMDLE-AWEZNQCLSA-N -1 3 356.386 1.897 50 70 FDIAHM Cn1cc(C(=O)N2CCC[C@H]2c2nc3cc(F)ccc3[nH]2)c(=O)[n-]c1=O ZINC000217610338 537455887 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FDIAHM O=S(=O)([N-][C@@H]1COCC[C@H]1Oc1ccccn1)c1ccc(F)c(F)c1 ZINC000218320751 537462907 /nfs/dbraw/zinc/46/29/07/537462907.db2.gz JONMEXOKSRRXMY-HUUCEWRRSA-N -1 3 370.377 1.875 50 70 FDIAHM COC(=O)C[C@@H](c1ccco1)c1oc(CN2CCOCC2)cc(=O)c1[O-] ZINC000218284695 523279983 /nfs/dbraw/zinc/27/99/83/523279983.db2.gz FOZDCHWFOKDRMT-ZDUSSCGKSA-N -1 3 363.366 1.466 50 70 FDIAHM O=C(N[C@@H]1COCC[C@H]1OCc1ccccn1)c1ccc2n[n-]nc2c1 ZINC000218277753 537461243 /nfs/dbraw/zinc/46/12/43/537461243.db2.gz HQUQHZYUVMCDNT-IAGOWNOFSA-N -1 3 353.382 1.457 50 70 FDIAHM Cc1nc(C)c(CC(=O)NCc2csc(-c3cnccn3)n2)c(=O)[n-]1 ZINC000218111271 526708373 /nfs/dbraw/zinc/70/83/73/526708373.db2.gz WFRNVKSYJVCZGG-UHFFFAOYSA-N -1 3 356.411 1.159 50 70 FDIAHM Cc1ncc(C(=O)N2CCC[C@@H](c3nc(-c4cccnc4)no3)C2)c(=O)[n-]1 ZINC000218678540 537465240 /nfs/dbraw/zinc/46/52/40/537465240.db2.gz NKMJMKQJTPLIFX-CYBMUJFWSA-N -1 3 366.381 1.543 50 70 FDIAHM COc1cc([C@H](CC(N)=O)c2oc(C)cc(=O)c2[O-])cc2c1OCCO2 ZINC000217837669 537458016 /nfs/dbraw/zinc/45/80/16/537458016.db2.gz CNLKOZAQIVYPEN-NSHDSACASA-N -1 3 361.350 1.441 50 70 FDIAHM O=C(c1cc(-n2cnnn2)ccc1[O-])N1CC[C@](O)(c2ccccc2)C1 ZINC000218191137 537461448 /nfs/dbraw/zinc/46/14/48/537461448.db2.gz GFJAOOFGQJMTBL-GOSISDBHSA-N -1 3 351.366 1.102 50 70 FDIAHM