smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cc(-n2ccc(N3CCNC3=O)n2)c2c(n1)N(c1ccc(C#N)cc1C)CC2 ZINC000006716353 204194267 /nfs/dbraw/zinc/19/42/67/204194267.db2.gz XXPAAMLRLMOPBB-UHFFFAOYSA-N 0 3 399.458 2.980 1 30 GFEFHN C=CCN1CC[C@@]23c4c5c(O)ccc4C[C@@H]1[C@]21C=C[C@](OC)([C@@H]3O5)[C@@H](N=S)C1 ZINC000095584820 206217174 /nfs/dbraw/zinc/21/71/74/206217174.db2.gz ULHPJVDCKRMPFQ-LRVUYGIZSA-N 0 3 396.512 2.652 1 30 GFEFHN N#Cc1ccc(CN2CCCC3(CCN(C(=O)c4cnccn4)CC3)C2)cc1 ZINC000004238148 204034287 /nfs/dbraw/zinc/03/42/87/204034287.db2.gz GRJYIEJGBHWIOS-UHFFFAOYSA-N 0 3 375.476 2.867 1 30 GFEFHN N#Cc1ccc(CN2CCC3(CC2)CCN(C(=O)c2csnn2)CC3)cc1 ZINC000003956407 204022752 /nfs/dbraw/zinc/02/27/52/204022752.db2.gz QLEZKZKVKYHNPD-UHFFFAOYSA-N 0 3 381.505 2.928 1 30 GFEFHN Cc1cc(C#N)cc2nc(-c3ccc(NC(=O)CN4CCNCC4)cc3)oc21 ZINC000066102405 222137161 /nfs/dbraw/zinc/13/71/61/222137161.db2.gz LYMFIFLGWWUZLI-UHFFFAOYSA-N 0 3 375.432 2.519 1 30 GFEFHN Cc1cc(=O)n2c3ccccc3n(C[C@H](O)N3CCC(C)(C)CC3)c2c1C#N ZINC000066258512 205241208 /nfs/dbraw/zinc/24/12/08/205241208.db2.gz OMWJEIVYQYDHCY-FQEVSTJZSA-N 0 3 378.476 2.875 1 30 GFEFHN CCC(=O)Nc1ccc(-c2ccc(-c3ccccc3)n2CC(=O)[N-]C(N)=[NH2+])cc1 ZINC000029040169 207352744 /nfs/dbraw/zinc/35/27/44/207352744.db2.gz WVDDRJQKZVRODI-UHFFFAOYSA-N 0 3 389.459 2.971 1 30 GFEFHN CC1CCN(c2cc(N3CCNCC3)ccc2NC(=O)c2cc(C#N)c[nH]2)CC1 ZINC000029039426 207353634 /nfs/dbraw/zinc/35/36/34/207353634.db2.gz YPPDZAOVZSJMKT-UHFFFAOYSA-N 0 3 392.507 2.785 1 30 GFEFHN CN(C)c1ccc(CN(CCCC[NH3+])C(=O)CCCCCCC(=O)N[O-])cc1 ZINC000013674156 206989615 /nfs/dbraw/zinc/98/96/15/206989615.db2.gz DGMMRGJYTFTKHV-UHFFFAOYSA-N 0 3 392.544 2.666 1 30 GFEFHN CN1CCC(Nc2ccc3ncc(-c4cnn(-c5ccc(C#N)cc5)c4)n3n2)CC1 ZINC000096937450 208331785 /nfs/dbraw/zinc/33/17/85/208331785.db2.gz XWNIMTDJLUFBOE-UHFFFAOYSA-N 0 3 398.474 2.960 1 30 GFEFHN N#Cc1ccc(Cn2cncc2CCN[C@@H]2CCN(Cc3ccccc3)C2=O)cc1 ZINC000013863853 581101108 /nfs/dbraw/zinc/10/11/08/581101108.db2.gz OVIRLMBMKPLLBQ-HSZRJFAPSA-N 0 3 399.498 2.736 1 30 GFEFHN COc1ccc(-c2ccc(-c3ccc(OC)cc3)n2CC(=O)[N-]C(N)=[NH2+])cc1 ZINC000029040001 207353869 /nfs/dbraw/zinc/35/38/69/207353869.db2.gz MBUQBKHZBSKHLG-UHFFFAOYSA-N 0 3 378.432 2.639 1 30 GFEFHN N#Cc1ccccc1Cn1c(=O)c2cc(Cl)ccc2nc1N1CCC[C@@H](N)C1 ZINC000014961061 210134563 /nfs/dbraw/zinc/13/45/63/210134563.db2.gz LGQVNFUOFPCSSQ-QGZVFWFLSA-N 0 3 393.878 2.897 1 30 GFEFHN N#Cc1ccccc1Cn1c(=O)c2ccc(Cl)cc2nc1N1CCC[C@@H](N)C1 ZINC000014961064 210134173 /nfs/dbraw/zinc/13/41/73/210134173.db2.gz IPGJEBMBCSCKBX-QGZVFWFLSA-N 0 3 393.878 2.897 1 30 GFEFHN COc1cc2c(c(OC)c1)C(/C=C1\Oc3cc(OC)cc(OC)c3C1=O)C(=O)O2 ZINC000053296662 210873364 /nfs/dbraw/zinc/87/33/64/210873364.db2.gz PNZQKSQDPRKEFT-CHROMADKSA-N 0 3 398.367 2.883 1 30 GFEFHN CN(C)c1ccc(C[NH2+]CCCCNC(=O)CCCCCCC(=O)N[O-])cc1 ZINC000013674144 210078254 /nfs/dbraw/zinc/07/82/54/210078254.db2.gz IQPZBZGZOHKNLJ-UHFFFAOYSA-N 0 3 392.544 2.585 1 30 GFEFHN C=CC[C@H](Oc1cc(N)c(Cl)cc1C(=O)NCCN(CC)CC)C(C)=O ZINC000029340752 209179448 /nfs/dbraw/zinc/17/94/48/209179448.db2.gz OXAYWGRIUZPWTG-KRWDZBQOSA-N 0 3 381.904 2.906 1 30 GFEFHN C=CC[C@@H](Oc1cc(N)c(Cl)cc1C(=O)NCCN(CC)CC)C(C)=O ZINC000029340754 212109965 /nfs/dbraw/zinc/10/99/65/212109965.db2.gz OXAYWGRIUZPWTG-QGZVFWFLSA-N 0 3 381.904 2.906 1 30 GFEFHN C[C@]12CC[C@H]3[C@@H](C[C@H](C(N)=O)[C@H]4C/C(=N/OCCN)CC[C@@]43C)[C@@H]1CCC2=O ZINC000049802695 222003489 /nfs/dbraw/zinc/00/34/89/222003489.db2.gz ZUABRELYPVOZKM-MNGDTMOASA-N 0 3 389.540 2.641 1 30 GFEFHN CONC(=O)c1ccc(Oc2ccc(C#C[C@]3(O)CN4CCC3CC4)cc2)cc1 ZINC000073224905 222268518 /nfs/dbraw/zinc/26/85/18/222268518.db2.gz HPKSKDNLXCDEMU-QHCPKHFHSA-N 0 3 392.455 2.578 1 30 GFEFHN CN(C)/C=C/C(=O)c1c[nH]c2ccc(-c3cncc(NCCN(C)C)n3)cc12 ZINC000169348295 222535476 /nfs/dbraw/zinc/53/54/76/222535476.db2.gz DUFIMJJOXXCXAS-VQHVLOKHSA-N 0 3 378.480 2.856 1 30 GFEFHN CCCCCCCCc1ccc(CC[C@@](N)(CO)CO[PH](O)(O)O)cc1 ZINC000036178419 205008348 /nfs/dbraw/zinc/00/83/48/205008348.db2.gz LCRADRCUDVEFGB-LJQANCHMSA-N 0 3 389.473 2.615 1 30 GFEFHN CS(=O)(=O)c1ccc(Oc2ccc(C#C[C@]3(O)CN4CCC3CC4)cc2)cc1 ZINC000073224269 209111022 /nfs/dbraw/zinc/11/10/22/209111022.db2.gz SBZWCADMWCTYJD-QFIPXVFZSA-N 0 3 397.496 2.691 1 30 GFEFHN N#Cc1ccc(-c2nc(C(=O)Nc3ccccc3N3CCNCC3)cs2)cn1 ZINC000084704766 136175204 /nfs/dbraw/zinc/17/52/04/136175204.db2.gz KUCMDULQRKIFIN-UHFFFAOYSA-N 0 3 390.472 2.739 1 30 GFEFHN N#Cc1ccccc1Cn1c(=O)c2cccc(Cl)c2nc1N1CCC[C@@H](N)C1 ZINC000014961068 207035534 /nfs/dbraw/zinc/03/55/34/207035534.db2.gz OBBPMZQSYHHZLS-MRXNPFEDSA-N 0 3 393.878 2.897 1 30 GFEFHN CCC[C@@H]1OC(C(=O)NCCCN(C)C)=CC2=C1C(=O)c1ccccc1C2=O ZINC000029344546 207360682 /nfs/dbraw/zinc/36/06/82/207360682.db2.gz BKAGIQWHAGEBHX-KRWDZBQOSA-N 0 3 382.460 2.513 1 30 GFEFHN N#Cc1ccc(Cn2cncc2CCN[C@@H]2CCN(c3ccccc3)C2=O)cc1 ZINC000013863851 581101125 /nfs/dbraw/zinc/10/11/25/581101125.db2.gz SBIMUGAYTIMITB-JOCHJYFZSA-N 0 3 385.471 2.741 1 30 GFEFHN C=CCN1CC[C@@]23c4c5c(OC(C)=O)ccc4C[C@@H]1[C@@H]2C=C[C@H](OC(C)=O)[C@@H]3O5 ZINC000004215581 209137080 /nfs/dbraw/zinc/13/70/80/209137080.db2.gz PRQBBJWORXAHMN-JIAAILLZSA-N 0 3 395.455 2.545 1 30 in-man GFEFHN CN(C)CCNC(=O)c1oc2cnccc2c1Nc1ccc2c(c1)CC/C2=N\O ZINC000066066503 211000796 /nfs/dbraw/zinc/00/07/96/211000796.db2.gz PVDQHLYZQBCVLS-KOEQRZSOSA-N 0 3 393.447 2.987 1 30 GFEFHN CN(C)C(=O)c1ccc(Oc2ccc(C#C[C@]3(O)CN4CCC3CC4)cc2)cc1 ZINC000073373282 212058252 /nfs/dbraw/zinc/05/82/52/212058252.db2.gz ACFGWGVCEQHPKH-DEOSSOPVSA-N 0 3 390.483 2.989 1 30 GFEFHN O=C(/C=C/c1ccc(CN(CCO)CCc2cnc3ccccc3c2)cc1)NO ZINC000013528211 581101867 /nfs/dbraw/zinc/10/18/67/581101867.db2.gz JVSDGNQVIROSQO-MDZDMXLPSA-N 0 3 391.471 2.790 1 30 GFEFHN COc1ccc(-c2ccc(-c3ccccc3OC)n2CC(=O)[N-]C(N)=[NH2+])cc1 ZINC000029039672 221688928 /nfs/dbraw/zinc/68/89/28/221688928.db2.gz CGUUXONZQOAUGF-UHFFFAOYSA-N 0 3 378.432 2.639 1 30 GFEFHN