smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Clc1cccc(CN2CCC[C@H](Nc3ccc4n[nH]cc4c3)C2)c1 ZINC000028642195 202173770 /nfs/dbraw/zinc/17/37/70/202173770.db2.gz KCHJGCRFBMOASW-SFHVURJKSA-N 0 3 340.858 4.293 1 0 EIAFHN COc1ccc(Nc2cc3nc(-c4cn[nH]c4)cc-3c[nH]2)c(Cl)c1 ZINC000103250541 204068763 /nfs/dbraw/zinc/06/87/63/204068763.db2.gz YJIODQXQURPDDG-UHFFFAOYSA-N 0 3 339.786 4.359 1 0 EIAFHN COc1cccc2c1CCC[C@H]2N1CCN(C2CCCCC2)CC1 ZINC000022931079 202095127 /nfs/dbraw/zinc/09/51/27/202095127.db2.gz ZKMTXBPXPWCYGI-HXUWFJFHSA-N 0 3 328.500 4.023 1 0 EIAFHN CCC(=O)N(c1ccccc1)[C@H]1CCCN(Cc2ccccc2)CC1 ZINC000027999628 202164812 /nfs/dbraw/zinc/16/48/12/202164812.db2.gz CMGQCTURNHRUBC-NRFANRHFSA-N 0 3 336.479 4.484 1 0 EIAFHN Cc1cc([C@](O)(c2ccc(C(C)C)cc2)C2CCN(C)CC2)sn1 ZINC000028244305 202167536 /nfs/dbraw/zinc/16/75/36/202167536.db2.gz PMXPQHJCWDMKPK-FQEVSTJZSA-N 0 3 344.524 4.153 1 0 EIAFHN CN(C)CCNc1cc(-c2cccc(F)c2)nc2ccc(F)cc21 ZINC000028639827 202173923 /nfs/dbraw/zinc/17/39/23/202173923.db2.gz SKNKPXWFCCJSFB-UHFFFAOYSA-N 0 3 327.378 4.154 1 0 EIAFHN CC(C)C[C@H]1CN(C(=O)[C@@H]2C[C@H]2c2ccccc2)[C@@H](CC(C)C)CN1 ZINC000103267044 204071032 /nfs/dbraw/zinc/07/10/32/204071032.db2.gz YHOGAADWEVGJIK-XSDIEEQYSA-N 0 3 342.527 4.051 1 0 EIAFHN CN(C)C[C@H]1C[C@H]2c3ccccc3Sc3ccc(F)cc3[C@H]2O1 ZINC000028523621 202171390 /nfs/dbraw/zinc/17/13/90/202171390.db2.gz BSOLCASXROXPRZ-WTANOLMUSA-N 0 3 329.440 4.466 1 0 EIAFHN CN1CCC[C@H]1[C@H]1CSC(c2ccccc2)(c2ccccc2)O1 ZINC000035274165 202294178 /nfs/dbraw/zinc/29/41/78/202294178.db2.gz UJXAGMVNACHDOG-RBUKOAKNSA-N 0 3 325.477 4.114 1 0 EIAFHN NC(=O)c1c[nH]c(NC2CCCCC2)c2c3ccc(Cl)cc3nc1-2 ZINC000072122995 203163479 /nfs/dbraw/zinc/16/34/79/203163479.db2.gz ZZLDWLCAHCKPNS-UHFFFAOYSA-N 0 3 342.830 4.213 1 0 EIAFHN NC(=O)c1cnc(NC2CCCCC2)c2c3ccc(Cl)cc3[nH]c21 ZINC000072122995 203163482 /nfs/dbraw/zinc/16/34/82/203163482.db2.gz ZZLDWLCAHCKPNS-UHFFFAOYSA-N 0 3 342.830 4.213 1 0 EIAFHN C[C@H]1[C@@H]2C[C@H](C[C@@H]1NCc1coc(-c3ccc(O)cc3)n1)C2(C)C ZINC000072184798 203183200 /nfs/dbraw/zinc/18/32/00/203183200.db2.gz XTODPSLMGDNQAE-YENGBRFLSA-N 0 3 326.440 4.208 1 0 EIAFHN CC(=O)C[C@@H]1c2ccccc2N=C(n2ccnc2)N1c1ccc(F)cc1 ZINC000103176588 204065183 /nfs/dbraw/zinc/06/51/83/204065183.db2.gz IJVNBZLPBLFYRW-LJQANCHMSA-N 0 3 348.381 4.098 1 0 EIAFHN Cc1cc(N)c2cc(NC(=O)NCc3ccccc3Cl)ccc2n1 ZINC000103236359 204069522 /nfs/dbraw/zinc/06/95/22/204069522.db2.gz GXMZJYQHWZXWNU-UHFFFAOYSA-N 0 3 340.814 4.101 1 0 EIAFHN CN(C)C[C@H]1C[C@H]2c3cccc(Cl)c3Cc3ccccc3N2O1 ZINC000013437257 201895056 /nfs/dbraw/zinc/89/50/56/201895056.db2.gz YDCWINJIBUMKOY-KUHUBIRLSA-N 0 3 328.843 4.057 1 0 EIAFHN c1[nH]nc(-c2ccc(-c3ccccc3)cc2)c1CNC[C@H]1CCCCO1 ZINC000015961895 201968601 /nfs/dbraw/zinc/96/86/01/201968601.db2.gz VVLGHBRRYIRMOR-OAQYLSRUSA-N 0 3 347.462 4.402 3 0 EIAFHN COc1cccc2c1CCC[C@@H]2N1CCN(C2CCCCC2)CC1 ZINC000022931076 202095115 /nfs/dbraw/zinc/09/51/15/202095115.db2.gz ZKMTXBPXPWCYGI-FQEVSTJZSA-N 0 3 328.500 4.023 1 0 EIAFHN CC(C)C[C@H](c1cccc(O)c1)N1CCN(Cc2ccccc2)CC1 ZINC000027548995 202155827 /nfs/dbraw/zinc/15/58/27/202155827.db2.gz WOISGNJACAUTGW-JOCHJYFZSA-N 0 3 338.495 4.297 1 0 EIAFHN CCOC(=O)C1CCN(Cc2cc(C(C)C)c(N)c(C(C)C)c2)CC1 ZINC000028013540 202164101 /nfs/dbraw/zinc/16/41/01/202164101.db2.gz XCXBEPOAEKIMBG-UHFFFAOYSA-N 0 3 346.515 4.291 1 0 EIAFHN CCCCC[C@H](C)NCc1coc(-c2cc(OC)cc(OC)c2)n1 ZINC000072186390 203183288 /nfs/dbraw/zinc/18/32/88/203183288.db2.gz PRAFOIVZTFYXQP-AWEZNQCLSA-N 0 3 332.444 4.417 1 0 EIAFHN OC1(c2ccccc2)CCN([C@@H](c2ccccc2)c2ccccn2)CC1 ZINC000096901651 203899608 /nfs/dbraw/zinc/89/96/08/203899608.db2.gz QSLDTFSIHIFQFN-QFIPXVFZSA-N 0 3 344.458 4.155 1 0 EIAFHN OC1(c2ccccn2)CCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000028817184 202177446 /nfs/dbraw/zinc/17/74/46/202177446.db2.gz RQPLUPANAPAMMF-UHFFFAOYSA-N 0 3 344.458 4.155 1 0 in-vivo EIAFHN C[C@@H]1O[C@H](O)[C@H]2C[C@H]3CCCC[C@@H]3[C@@H](/C=C/[C@H]3CCC[C@H](C)N3C)[C@@H]12 ZINC000036289066 202320511 /nfs/dbraw/zinc/32/05/11/202320511.db2.gz NHZLUWXVVNMGJV-PTOGTVGVSA-N 0 3 347.543 4.211 1 0 EIAFHN CC(C)N1CCc2c(sc(N)c2-c2nc3ccccc3s2)C1 ZINC000072104229 202364663 /nfs/dbraw/zinc/36/46/63/202364663.db2.gz ZFLJQELALKICDL-UHFFFAOYSA-N 0 3 329.494 4.374 1 0 EIAFHN FC[C@@H]1OC2(CCN(Cc3ccc(F)cc3)CC2)c2ccccc21 ZINC000073169212 203258810 /nfs/dbraw/zinc/25/88/10/203258810.db2.gz IBFFGCSUILIKLO-IBGZPJMESA-N 0 3 329.390 4.358 1 0 EIAFHN CCN1CC[C@]2(c3cccc(O)c3)Cc3[nH]c4ccccc4c3C[C@H]2C1 ZINC000003788134 210074920 /nfs/dbraw/zinc/07/49/20/210074920.db2.gz YLTJLEXSNAEPFO-GAJHUEQPSA-N 0 3 346.474 4.252 1 0 EIAFHN Clc1cccc(CN2CCC[C@@H](Nc3ccc4n[nH]cc4c3)C2)c1 ZINC000028642194 202173581 /nfs/dbraw/zinc/17/35/81/202173581.db2.gz KCHJGCRFBMOASW-GOSISDBHSA-N 0 3 340.858 4.293 1 0 EIAFHN c1c[nH]c(CN[C@H]2CC[C@@H](C(c3ccccc3)c3ccccc3)OC2)c1 ZINC000071296651 203091718 /nfs/dbraw/zinc/09/17/18/203091718.db2.gz AAUNKYISVHFCCQ-VXKWHMMOSA-N 0 3 346.474 4.484 1 0 EIAFHN CN(C)C[C@@H](c1ccc(C(F)(F)F)cc1)C1(O)CCCCCC1 ZINC000026733552 202147650 /nfs/dbraw/zinc/14/76/50/202147650.db2.gz DIJHWDLCXYFXRM-INIZCTEOSA-N 0 3 329.406 4.436 1 0 EIAFHN CN(C)[C@H]1CCC[C@H]1N(C(=O)C1CC1)c1ccc(Cl)c(Cl)c1 ZINC000028234612 202167876 /nfs/dbraw/zinc/16/78/76/202167876.db2.gz SQHRPYZOIIVCLJ-JKSUJKDBSA-N 0 3 341.282 4.219 1 0 EIAFHN CSc1sc(C(=N)N)cc1-c1nc(Cc2ccccc2)cs1 ZINC000028771047 202176883 /nfs/dbraw/zinc/17/68/83/202176883.db2.gz NPCBXIKUSHWJQE-UHFFFAOYSA-N 0 3 345.518 4.468 1 0 EIAFHN COc1ccc(-c2cc(NCCN(C)C)c3ccccc3n2)cc1F ZINC000028641436 202174523 /nfs/dbraw/zinc/17/45/23/202174523.db2.gz PNCKIOYMUIWPGH-UHFFFAOYSA-N 0 3 339.414 4.023 1 0 EIAFHN OC1(c2ccco2)CCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000028817151 202177661 /nfs/dbraw/zinc/17/76/61/202177661.db2.gz RANYWKODIKNHDB-UHFFFAOYSA-N 0 3 333.431 4.353 1 0 in-vivo EIAFHN CCCN(CCC)[C@@H]1COc2c(cccc2C(=O)c2ccccc2)C1 ZINC000029343681 202185915 /nfs/dbraw/zinc/18/59/15/202185915.db2.gz GUEHAKSGYHUPRR-IBGZPJMESA-N 0 3 337.463 4.343 1 0 EIAFHN COc1ccc([C@@H]2C[C@@H]2C2=NCCc3cc(Cl)c(O)cc3N2)cc1 ZINC000045298375 202549386 /nfs/dbraw/zinc/54/93/86/202549386.db2.gz VPKCLHWPSFNHSU-GJZGRUSLSA-N 0 3 342.826 4.224 1 0 EIAFHN C[C@@H]1[C@H]2C[C@@H](C[C@H]1NCc1coc(-c3ccc(O)cc3)n1)C2(C)C ZINC000072181705 203182321 /nfs/dbraw/zinc/18/23/21/203182321.db2.gz XTODPSLMGDNQAE-KBEZCGTCSA-N 0 3 326.440 4.208 1 0 EIAFHN COc1ccc(-c2nc(CNC34CC5CC(CC(C5)C3)C4)co2)cc1 ZINC000072186287 203183310 /nfs/dbraw/zinc/18/33/10/203183310.db2.gz GYIVISSWHZSHID-UHFFFAOYSA-N 0 3 338.451 4.409 1 0 EIAFHN CC(C)[C@H]1CC[C@@H](C)C[C@@H]1OC[C@@H](O)CN[C@@H](C)c1ccccc1 ZINC000012659059 207188725 /nfs/dbraw/zinc/18/87/25/207188725.db2.gz JTFAPYUEBOLXAA-OHNKGQGDSA-N 0 3 333.516 4.176 1 0 EIAFHN CN(C)C[C@@H]1C[C@H]2c3ccccc3Sc3ccc(F)cc3[C@H]2O1 ZINC000028523813 202171357 /nfs/dbraw/zinc/17/13/57/202171357.db2.gz BSOLCASXROXPRZ-RFUYNDQBSA-N 0 3 329.440 4.466 1 0 EIAFHN CC(=O)Nc1sc2c(c1-c1csc3ccccc31)CCNC2 ZINC000036382657 202324289 /nfs/dbraw/zinc/32/42/89/202324289.db2.gz ZKVYIGYUDDBTED-UHFFFAOYSA-N 0 3 328.462 4.234 1 0 EIAFHN Cc1ccc(Cn2c3ccccc3nc2[C@@H]2CNCCS2)cc1C ZINC000073222247 203260863 /nfs/dbraw/zinc/26/08/63/203260863.db2.gz KBGQPWUGZPIFFY-IBGZPJMESA-N 0 3 337.492 4.079 1 0 EIAFHN CCc1ccc(CN2CCC3(CC2)OCCc2sccc23)s1 ZINC000084740970 203538012 /nfs/dbraw/zinc/53/80/12/203538012.db2.gz USMFHPOYQFHGLC-UHFFFAOYSA-N 0 3 333.522 4.436 1 0 EIAFHN O=c1cc(-c2ccccc2)c2ccccc2n1C[C@@H]1CN2CCC1CC2 ZINC000095586596 203763961 /nfs/dbraw/zinc/76/39/61/203763961.db2.gz GIVLVDCIMORORF-IBGZPJMESA-N 0 3 344.458 4.010 1 0 EIAFHN CC(=O)C[C@H]1c2ccccc2N=C(n2ccnc2)N1c1ccc(F)cc1 ZINC000103176590 204065106 /nfs/dbraw/zinc/06/51/06/204065106.db2.gz IJVNBZLPBLFYRW-IBGZPJMESA-N 0 3 348.381 4.098 1 0 EIAFHN Cc1cc(N)c2cc(NC(=O)CCc3ccccc3Cl)ccc2n1 ZINC000103236418 204069459 /nfs/dbraw/zinc/06/94/59/204069459.db2.gz VFOVZOHRPOQLCC-UHFFFAOYSA-N 0 3 339.826 4.350 1 0 EIAFHN Cc1cccc(C)c1C1=CC[C@@H](N2CCN(c3ccccn3)CC2)CC1 ZINC000040380641 132399260 /nfs/dbraw/zinc/39/92/60/132399260.db2.gz CXRPNLXEOUCETI-OAQYLSRUSA-N 0 3 347.506 4.457 1 0 EIAFHN CCCCN(CC)Cc1ccc(CNC(=O)Nc2ccc(F)cc2)o1 ZINC000003589086 210058498 /nfs/dbraw/zinc/05/84/98/210058498.db2.gz ZOOAYZKCGLVUPH-UHFFFAOYSA-N 0 3 347.434 4.362 3 0 EIAFHN CN(C)CC/N=c1/cc(-c2ccccc2)oc2ccc(Cl)cc21 ZINC000102642460 219217495 /nfs/dbraw/zinc/21/74/95/219217495.db2.gz CGCPHTXCNKUKRK-FXBPSFAMSA-N 0 3 326.827 4.216 1 0 EIAFHN Brc1ccc2c(c1)[C@@H]1CN(Cc3ccccc3)C[C@@H]1CO2 ZINC000040801729 213387862 /nfs/dbraw/zinc/38/78/62/213387862.db2.gz UEDNWQXXCKIYMD-RHSMWYFYSA-N 0 3 344.252 4.057 1 0 EIAFHN C[C@H](N)c1nc2cc(C(F)(F)F)ccc2n1Cc1cccc(F)c1 ZINC000072118901 216012509 /nfs/dbraw/zinc/01/25/09/216012509.db2.gz YTGZLSKWVMTXBW-JTQLQIEISA-N 0 3 337.320 4.262 1 0 EIAFHN COc1cc2c(cc1OC)CN(CC1=CC[C@H]3C[C@@H]1C3(C)C)CC2 ZINC000000761359 563363033 /nfs/dbraw/zinc/36/30/33/563363033.db2.gz SCXFGMGLNMAOAA-ROUUACIJSA-N 0 3 327.468 4.054 1 0 EIAFHN Fc1cccc(Oc2cccc(Cl)c2Cl)c1OC1CNC1 ZINC000066112440 215014816 /nfs/dbraw/zinc/01/48/16/215014816.db2.gz WYYIFGYFQYWQOA-UHFFFAOYSA-N 0 3 328.170 4.275 1 0 EIAFHN CN1CCC[C@@H]1[C@@H]1CSC(c2ccccc2)(c2ccccc2)O1 ZINC000035273580 213017082 /nfs/dbraw/zinc/01/70/82/213017082.db2.gz UJXAGMVNACHDOG-MOPGFXCFSA-N 0 3 325.477 4.114 1 0 EIAFHN CCN(CC)CCOc1ccc2c3c1ccnc3-c1ccccc1C2=O ZINC000071341519 215764095 /nfs/dbraw/zinc/76/40/95/215764095.db2.gz CNPWXPJDNUFTRA-UHFFFAOYSA-N 0 3 346.430 4.167 1 0 EIAFHN COc1ccc(SC)cc1CN[C@H]1CCCN[C@H]1c1ccccc1 ZINC000022938138 212337620 /nfs/dbraw/zinc/33/76/20/212337620.db2.gz ZNDUAKAGHPMVGL-ICSRJNTNSA-N 0 3 342.508 4.000 1 0 EIAFHN Cc1ccccc1[C@H]1CC[C@@H](N2CCN(c3ccccn3)CC2)CC1 ZINC000100085687 219090499 /nfs/dbraw/zinc/09/04/99/219090499.db2.gz ISKQMAXCHQFYHK-MXVIHJGJSA-N 0 3 335.495 4.238 1 0 EIAFHN CC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CCCNC2 ZINC000036381555 213092560 /nfs/dbraw/zinc/09/25/60/213092560.db2.gz FOQRQYRINCSWQP-UHFFFAOYSA-N 0 3 343.477 4.019 3 0 EIAFHN FC(F)(F)c1ccc(Sc2ccc(NC3=NCCN3)cc2)cc1 ZINC000025995333 212504382 /nfs/dbraw/zinc/50/43/82/212504382.db2.gz FTNQLOBIHBFXGY-UHFFFAOYSA-N 0 3 337.370 4.228 1 0 EIAFHN C[C@@H]1CCC[C@H](C)N1Cc1cc2c(nc(-c3ccco3)nc2N)s1 ZINC000118592967 221160551 /nfs/dbraw/zinc/16/05/51/221160551.db2.gz PVOIMUIDWFQGQH-TXEJJXNPSA-N 0 3 342.468 4.296 1 0 EIAFHN Cc1nc2ccccc2c(Nc2ccc(N3CCN(C)CC3)cc2)c1C ZINC000053050145 132185928 /nfs/dbraw/zinc/18/59/28/132185928.db2.gz YAPCYKZPQAMZQI-UHFFFAOYSA-N 0 3 346.478 4.347 1 0 EIAFHN Cc1cccc(C)c1C1=CC[C@H](N2CCN(c3ccccn3)CC2)CC1 ZINC000040380640 132399217 /nfs/dbraw/zinc/39/92/17/132399217.db2.gz CXRPNLXEOUCETI-NRFANRHFSA-N 0 3 347.506 4.457 1 0 EIAFHN CCCc1cc(N)c2cc(NC(=O)/C=C/c3ccccc3)ccc2n1 ZINC000038149795 213204134 /nfs/dbraw/zinc/20/41/34/213204134.db2.gz PWQSXBRFDPQGOC-FMIVXFBMSA-N 0 3 331.419 4.421 1 0 in-vivo EIAFHN C(=C/C1=CCN(CCc2cc3cccnc3[nH]2)CC1)\c1ccccc1 ZINC000027650201 581092148 /nfs/dbraw/zinc/09/21/48/581092148.db2.gz ZCOIFCGQTTYDFL-CMDGGOBGSA-N 0 3 329.447 4.451 1 0 EIAFHN c1[nH]c2ccccc2c1C1=CCN(C[C@@H]2CNc3ccccc3O2)CC1 ZINC000053267999 214173581 /nfs/dbraw/zinc/17/35/81/214173581.db2.gz VSXPSCOXEGOPID-KRWDZBQOSA-N 0 3 345.446 4.130 1 0 EIAFHN CCCc1cc(N)c2cc(NC(=O)CCc3ccccc3)ccc2n1 ZINC000034322395 212976603 /nfs/dbraw/zinc/97/66/03/212976603.db2.gz PUTFBYWJVTVHRL-UHFFFAOYSA-N 0 3 333.435 4.341 1 0 EIAFHN C[C@@H]1[C@H]2C[C@@H](C[C@@H]1NCc1coc(-c3ccc(O)cc3)n1)C2(C)C ZINC000072181704 216067270 /nfs/dbraw/zinc/06/72/70/216067270.db2.gz XTODPSLMGDNQAE-OLUCIUBSSA-N 0 3 326.440 4.208 1 0 EIAFHN COc1cccc(-c2nc(CNC34CC5CC(CC(C5)C3)C4)co2)c1 ZINC000072183147 216067588 /nfs/dbraw/zinc/06/75/88/216067588.db2.gz ZKMUSSFKNNELQX-UHFFFAOYSA-N 0 3 338.451 4.409 1 0 EIAFHN COc1cc2oc(=O)cc(CN3CCCCCCC3)c2cc1Cl ZINC000072138210 216026358 /nfs/dbraw/zinc/02/63/58/216026358.db2.gz VZTLMDQSSVKMII-UHFFFAOYSA-N 0 3 335.831 4.221 3 0 EIAFHN COc1ccc2c(c1)C=C(CCN1CCN(c3ccccc3)CC1)CC2 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