smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cc2c3c(cc4ccccc4c3c1OC)N(CCN1CCCCC1)C2=O ZINC000040934770 205075024 /nfs/dbraw/zinc/07/50/24/205075024.db2.gz RJFAACKIMXBBMS-UHFFFAOYSA-N 0 3 390.483 4.456 1 5 GIBFHN COc1cc2c3cc4c(cc3c3c(c2cc1OC)C[C@H]1CCCN1C3)OCCO4 ZINC000073295264 222270005 /nfs/dbraw/zinc/27/00/05/222270005.db2.gz KZXPFZPLKGIQOD-CQSZACIVSA-N 0 3 391.467 4.302 1 5 GIBFHN COc1ccc2c(c1)c1cc(OC)c(OC)cc1c1c2[C@H](O)[C@H]2CCCN2C1 ZINC000032275474 291138643 /nfs/dbraw/zinc/13/86/43/291138643.db2.gz LAWAARLALKUFQQ-AUSIDOKSSA-N 0 3 379.456 4.030 1 5 biogenic,in-vitro GIBFHN C[N+]1(CCCCCOc2cc(=O)c3c([O-])c4ccccc4oc-3c2)CCCC1 ZINC000299831658 717181383 /nfs/dbraw/zinc/18/13/83/717181383.db2.gz PYQRWYOBSDTZOV-UHFFFAOYSA-O 0 3 382.480 4.441 1 5 GIBFHN C[N+]1(CCCCCOc2cc([O-])c3c(c2)oc2ccccc2c3=O)CCCC1 ZINC000299831658 717181385 /nfs/dbraw/zinc/18/13/85/717181385.db2.gz PYQRWYOBSDTZOV-UHFFFAOYSA-O 0 3 382.480 4.441 1 5 GIBFHN COc1ccc2c(c1)c1cc(OC)c(OC)cc1c1c2CN2CCC[C@@H]2[C@@H]1O ZINC000013370335 206261617 /nfs/dbraw/zinc/26/16/17/206261617.db2.gz VEPWWLXWVFFRLY-XXBNENTESA-N 0 3 379.456 4.030 1 5 GIBFHN COc1ccc2c(c1)c1cc(OC)c(OC)cc1c1c2[C@H](O)[C@@H]2CCCN2C1 ZINC000013513646 206262518 /nfs/dbraw/zinc/26/25/18/206262518.db2.gz LAWAARLALKUFQQ-WMZHIEFXSA-N 0 3 379.456 4.030 1 5 GIBFHN CN(C)CCNC(=O)c1cccc2c3ccccc3c(-c3ccc(F)cc3)nc12 ZINC000001613480 206387530 /nfs/dbraw/zinc/38/75/30/206387530.db2.gz VOXGNJKFRALSOH-UHFFFAOYSA-N 0 3 387.458 4.486 1 5 GIBFHN COc1cc2c(=O)oc3c(ccc4c3[C@@H](C)N[C@H](C)C4)c2c2cccc(O)c12 ZINC000031852149 291138194 /nfs/dbraw/zinc/13/81/94/291138194.db2.gz JXIICUPAPXXMPH-VXGBXAGGSA-N 0 3 375.424 4.409 1 5 biogenic,in-vitro GIBFHN CN(C)CCNc1ccc2c3c(cccc31)-c1nc3cc([N+](=O)[O-])ccc3nc1-2 ZINC000029059020 207354876 /nfs/dbraw/zinc/35/48/76/207354876.db2.gz XQRDOGZBHACJQO-UHFFFAOYSA-N 0 3 385.427 4.312 1 5 GIBFHN CCSc1ccc2c3c1cc1ccccc1c3C(=O)N(CCN(C)C)C2=O ZINC000029393548 207361227 /nfs/dbraw/zinc/36/12/27/207361227.db2.gz CICRGMDIVMCXIQ-UHFFFAOYSA-N 0 3 378.497 4.263 1 5 GIBFHN Cn1c2ccccc2c2cc(C(=O)NCCN3CCCCC3)c3ncccc3c21 ZINC000096921191 208327868 /nfs/dbraw/zinc/32/78/68/208327868.db2.gz RESMSQQHQNFIFT-UHFFFAOYSA-N 0 3 386.499 4.095 1 5 GIBFHN CCN(CC)CCNc1ccc(CN(C)C)c2sc3ccccc3c(=O)c12 ZINC000100953450 208385665 /nfs/dbraw/zinc/38/56/65/208385665.db2.gz XRCMQPCSWAVMEH-UHFFFAOYSA-N 0 3 383.561 4.230 1 5 GIBFHN COc1ccc2c(c1)c1cc(OC)c(OC)cc1c1c2[C@@H](O)[C@H]2CCCN2C1 ZINC000013513649 206262879 /nfs/dbraw/zinc/26/28/79/206262879.db2.gz LAWAARLALKUFQQ-XXBNENTESA-N 0 3 379.456 4.030 1 5 GIBFHN CSc1sc(C(=N)N)cc1-c1nc(-c2ccc([N+](=O)[O-])cc2)cs1 ZINC000002007208 206396254 /nfs/dbraw/zinc/39/62/54/206396254.db2.gz IHVADESBZZCEJN-UHFFFAOYSA-N 0 3 376.488 4.453 1 5 GIBFHN C[N+]1(CCCCOc2cc(=O)c3c([O-])c4ccccc4oc-3c2)CCCCC1 ZINC000299823111 717180898 /nfs/dbraw/zinc/18/08/98/717180898.db2.gz DIBPQRPMDIHNFC-UHFFFAOYSA-O 0 3 382.480 4.441 1 5 GIBFHN C[N+]1(CCCCOc2cc([O-])c3c(c2)oc2ccccc2c3=O)CCCCC1 ZINC000299823111 717180902 /nfs/dbraw/zinc/18/09/02/717180902.db2.gz DIBPQRPMDIHNFC-UHFFFAOYSA-O 0 3 382.480 4.441 1 5 GIBFHN CCOc1ccc2nc3c4c(ccc3[N+](=O)[O-])n(CCN(CC)CC)[nH]c4c2c1 ZINC000027108987 207322582 /nfs/dbraw/zinc/32/25/82/207322582.db2.gz RFAZIRKKWUMEOB-UHFFFAOYSA-N 0 3 395.463 4.320 1 5 GIBFHN CN(C)CCOc1ccc(Cl)cc1C(=O)Nc1ccc([N+](=O)[O-])cc1Cl ZINC000095584662 208236875 /nfs/dbraw/zinc/23/68/75/208236875.db2.gz LICSIDCWTMJBAK-UHFFFAOYSA-N 0 3 398.246 4.094 1 5 GIBFHN CN(C)CCN1C(=O)c2c3c4ccccc4[nH]c3c3[nH]c4ccccc4c3c2C1=O ZINC000073240346 222269294 /nfs/dbraw/zinc/26/92/94/222269294.db2.gz AWRKSLINWTZVNA-UHFFFAOYSA-N 0 3 396.450 4.113 1 5 GIBFHN COc1cc2c3cc4c(cc3c3c(c2cc1OC)C[C@@H]1CCCN1C3)OCCO4 ZINC000073295262 222269849 /nfs/dbraw/zinc/26/98/49/222269849.db2.gz KZXPFZPLKGIQOD-AWEZNQCLSA-N 0 3 391.467 4.302 1 5 GIBFHN COc1cc2c3cc4c(cc3c3c(c2cc1OC)CN1CCC[C@H]1C3)OCCO4 ZINC000073311677 211127815 /nfs/dbraw/zinc/12/78/15/211127815.db2.gz VJONHTGPEWFGJM-AWEZNQCLSA-N 0 3 391.467 4.302 1 5 GIBFHN CN1CCN(CCn2c3ccc4ccccc4c3c3nc4ccccc4nc32)CC1 ZINC000066077912 211000762 /nfs/dbraw/zinc/00/07/62/211000762.db2.gz AACNINVWYIMOAD-UHFFFAOYSA-N 0 3 395.510 4.138 1 5 GIBFHN c1c2c(cc3c1c1cc4c(cc1c1c3C[C@H]3CCCN3C1)OCCO4)OCCO2 ZINC000073295268 222269984 /nfs/dbraw/zinc/26/99/84/222269984.db2.gz LCQXBJBYAFGUBG-CQSZACIVSA-N 0 3 389.451 4.056 1 5 GIBFHN c1c2c(cc3c1c1cc4c(cc1c1c3C[C@@H]3CCCN3C1)OCCO4)OCCO2 ZINC000073295266 222270055 /nfs/dbraw/zinc/27/00/55/222270055.db2.gz LCQXBJBYAFGUBG-AWEZNQCLSA-N 0 3 389.451 4.056 1 5 GIBFHN COc1cc2c3cc(OC)c(OC)cc3c3c(c2cc1O)CN1CCC[C@@H]1C3 ZINC000014824787 212117898 /nfs/dbraw/zinc/11/78/98/212117898.db2.gz ODPLWLKKGHQYFQ-CYBMUJFWSA-N 0 3 379.456 4.245 1 5 GIBFHN CN(C)CCn1c(=O)ccc2cnc3ccc(-c4cnc5ccccc5c4)cc3c21 ZINC000064549002 222073715 /nfs/dbraw/zinc/07/37/15/222073715.db2.gz HSXZNRREUGFJPS-UHFFFAOYSA-N 0 3 394.478 4.327 1 5 GIBFHN COc1cc2c3cc(OC(C)=O)ccc3c3c(c2cc1OC)CN1CCC[C@H]1C3 ZINC000072125142 222208200 /nfs/dbraw/zinc/20/82/00/222208200.db2.gz YTQKQIIGESTPDU-HNNXBMFYSA-N 0 3 391.467 4.456 1 5 GIBFHN CC1(C)Oc2cc3c(cc2O1)c1c(c2ccc(O)cc23)[C@H](O)[C@@H]2CCCN2C1 ZINC000066259524 222138994 /nfs/dbraw/zinc/13/89/94/222138994.db2.gz LQJHAQZXLBOSAZ-PGRDOPGGSA-N 0 3 377.440 4.217 1 5 GIBFHN COc1cc2c(cc1O)c1cc(OC)c(OC)cc1c1c2CN2CCC[C@@H]2C1 ZINC000095099545 291138212 /nfs/dbraw/zinc/13/82/12/291138212.db2.gz ZWPFWEJMOPUEJE-CYBMUJFWSA-N 0 3 379.456 4.245 1 5 biogenic,in-vitro GIBFHN COc1cc2c3cc4c(cc3c3c(c2cc1OC)CN1CCC[C@@H]1C3)OCO4 ZINC000015216026 221334143 /nfs/dbraw/zinc/33/41/43/221334143.db2.gz XYIVQGONBIUUEZ-CYBMUJFWSA-N 0 3 377.440 4.259 1 5 GIBFHN O=c1c(-c2cccc([N+](=O)[O-])c2)cccn1[C@@H](CN1CCCC1)c1ccccc1 ZINC000013436630 221268225 /nfs/dbraw/zinc/26/82/25/221268225.db2.gz OXDRZZFMJQDBIL-QFIPXVFZSA-N 0 3 389.455 4.109 1 5 GIBFHN C[n+]1c2c3cc(F)ccc3[n-]c2c(I)c2ccccc21 ZINC000013555505 221272810 /nfs/dbraw/zinc/27/28/10/221272810.db2.gz FAGRQVDCCMFXQW-UHFFFAOYSA-O 0 3 377.180 4.043 1 5 GIBFHN COc1ccc2c(c1)c1cc(OC)c(OC)cc1c1c2CN2CCC[C@H]2[C@H]1O ZINC000014853930 221317263 /nfs/dbraw/zinc/31/72/63/221317263.db2.gz VEPWWLXWVFFRLY-WMZHIEFXSA-N 0 3 379.456 4.030 1 5 GIBFHN