smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name N#Cc1cccc(Nc2c3ccccc3nc3c2CCCC3)c1 ZINC000000429749 567930599 /nfs/dbraw/zinc/93/05/99/567930599.db2.gz XHQUMJLPQUTNMD-UHFFFAOYSA-N 0 3 299.377 4.729 50 30 CJEAHN CN(C)C(C)(C)C#CCC(c1ccccc1)c1ccccc1 ZINC000001240243 169692500 /nfs/dbraw/zinc/69/25/00/169692500.db2.gz ZZGNRQDFJUEJJV-UHFFFAOYSA-N 0 3 291.438 4.552 50 30 CJEAHN CN(C/C=C/C#CC(C)(C)C)Cc1cccc2ccccc21 ZINC000001530981 566899574 /nfs/dbraw/zinc/89/95/74/566899574.db2.gz DOMXUEMWDBAQBQ-WEVVVXLNSA-N 0 3 291.438 4.877 50 30 fda CJEAHN CCCCCCCCCCCCSC1=NCCN1 ZINC000001686308 528125407 /nfs/dbraw/zinc/12/54/07/528125407.db2.gz UAJHYEQEXZNPOT-UHFFFAOYSA-N 0 3 270.486 4.600 50 30 CJEAHN C=CCN(CC=C)CCCOc1cc(C(C)C)ccc1C ZINC000002838756 570310584 /nfs/dbraw/zinc/31/05/84/570310584.db2.gz VOQPQYLOCCCGGT-UHFFFAOYSA-N 0 3 287.447 4.561 50 30 CJEAHN C=CCN(CC=C)CCCOc1cc(C)ccc1C(C)C ZINC000003001120 518767918 /nfs/dbraw/zinc/76/79/18/518767918.db2.gz HUOYQADJZICRFW-UHFFFAOYSA-N 0 3 287.447 4.561 50 30 CJEAHN CCCCCCCCc1ccc(C(=O)CCN(C)C)cc1 ZINC000003108553 570320053 /nfs/dbraw/zinc/32/00/53/570320053.db2.gz VUWOLCKJRHRNTA-UHFFFAOYSA-N 0 3 289.463 4.724 50 30 CJEAHN C=CC[C@H](NCc1ccccc1)c1ccc(Cl)cc1 ZINC000003315257 566850756 /nfs/dbraw/zinc/85/07/56/566850756.db2.gz PDPJYNHHYJDVRH-KRWDZBQOSA-N 0 3 271.791 4.747 50 30 CJEAHN C=CC[C@@H](NCc1ccccc1)c1ccc(Cl)cc1 ZINC000003315258 566850476 /nfs/dbraw/zinc/85/04/76/566850476.db2.gz PDPJYNHHYJDVRH-QGZVFWFLSA-N 0 3 271.791 4.747 50 30 CJEAHN c1ccc(N=C(Nc2ccccc2)Nc2ccccc2)cc1 ZINC000003874013 567854117 /nfs/dbraw/zinc/85/41/17/567854117.db2.gz FUPAJKKAHDLPAZ-UHFFFAOYSA-N 0 3 287.366 4.898 50 30 CJEAHN CN(C/C=C\C#CC(C)(C)C)Cc1cccc2ccccc21 ZINC000004467397 566890102 /nfs/dbraw/zinc/89/01/02/566890102.db2.gz DOMXUEMWDBAQBQ-UITAMQMPSA-N 0 3 291.438 4.877 50 30 world CJEAHN C(=NNc1c2ccccc2nc2ccccc21)c1ccccc1 ZINC000004531727 567858081 /nfs/dbraw/zinc/85/80/81/567858081.db2.gz MJFDJGRZSPGJJU-KGENOOAVSA-N 0 3 297.361 4.834 50 30 CJEAHN C=CC[C@@](C)(NCc1ccccc1)c1ccc(C)cc1 ZINC000004713340 170003468 /nfs/dbraw/zinc/00/34/68/170003468.db2.gz WDUWPOZKUAURIE-LJQANCHMSA-N 0 3 265.400 4.576 50 30 CJEAHN C=CC[C@](C)(NCc1ccccc1)c1ccc(C)cc1 ZINC000004713341 170003447 /nfs/dbraw/zinc/00/34/47/170003447.db2.gz WDUWPOZKUAURIE-IBGZPJMESA-N 0 3 265.400 4.576 50 30 CJEAHN C=C(C)[C@H]1CC=C(CN2CCCC[C@@H]2c2cccnc2)CC1 ZINC000004982735 567888329 /nfs/dbraw/zinc/88/83/29/567888329.db2.gz ZUJWWPBMPOZWGP-AZUAARDMSA-N 0 3 296.458 4.911 50 30 CJEAHN C=C(C)[C@@H]1CC=C(CN2CCCC[C@@H]2c2cccnc2)CC1 ZINC000004982736 567888347 /nfs/dbraw/zinc/88/83/47/567888347.db2.gz ZUJWWPBMPOZWGP-UYAOXDASSA-N 0 3 296.458 4.911 50 30 CJEAHN N#CC(C(=O)c1cccs1)c1ccc(Cl)cc1Cl ZINC000006829212 170247366 /nfs/dbraw/zinc/24/73/66/170247366.db2.gz VSWUCDMLRNQGGL-JTQLQIEISA-N 0 3 296.178 4.545 50 30 CJEAHN N#CC(C(=O)c1cccs1)c1ccc(Cl)cc1Cl ZINC000006829215 170247217 /nfs/dbraw/zinc/24/72/17/170247217.db2.gz VSWUCDMLRNQGGL-SNVBAGLBSA-N 0 3 296.178 4.545 50 30 CJEAHN C=CCNCc1ccc(-c2cc(Cl)cc(Cl)c2)o1 ZINC000006855896 170249590 /nfs/dbraw/zinc/24/95/90/170249590.db2.gz GKTHMXJTZONCPQ-UHFFFAOYSA-N 0 3 282.170 4.529 50 30 CJEAHN C=CCNCc1ccc(-c2cc(Cl)ccc2Cl)o1 ZINC000006855898 170249626 /nfs/dbraw/zinc/24/96/26/170249626.db2.gz ARRZHRGOFMBCPB-UHFFFAOYSA-N 0 3 282.170 4.529 50 30 CJEAHN C=CCNCc1ccc(-c2ccc(Cl)cc2Cl)o1 ZINC000006855907 170249499 /nfs/dbraw/zinc/24/94/99/170249499.db2.gz JBEFPTHWWLZDJG-UHFFFAOYSA-N 0 3 282.170 4.529 50 30 CJEAHN Cc1cc(C)cc(C(=N)Nc2ccc(Cl)c(Cl)c2)c1 ZINC000008301021 170329746 /nfs/dbraw/zinc/32/97/46/170329746.db2.gz WJKJRZCEHRIASN-UHFFFAOYSA-N 0 3 293.197 4.647 50 30 CJEAHN C[C@H](NCc1cccc(C#N)c1)c1cccc2ccccc21 ZINC000011040872 567884085 /nfs/dbraw/zinc/88/40/85/567884085.db2.gz KPOICJHJPAMPME-HNNXBMFYSA-N 0 3 286.378 4.562 50 30 CJEAHN C[C@@H](NCc1cccc(C#N)c1)c1cccc2ccccc21 ZINC000011040875 567884020 /nfs/dbraw/zinc/88/40/20/567884020.db2.gz KPOICJHJPAMPME-OAHLLOKOSA-N 0 3 286.378 4.562 50 30 CJEAHN CC(=CC(C)=Nc1ccccc1)Nc1ccccc1 ZINC000012559256 567863635 /nfs/dbraw/zinc/86/36/35/567863635.db2.gz PWYOZUDBDQUBBL-GCYSJDCNSA-N 0 3 250.345 4.795 50 30 CJEAHN Cc1ccc(/N=C/Nc2ccc(C)cc2C)c(C)c1 ZINC000013118686 567864918 /nfs/dbraw/zinc/86/49/18/567864918.db2.gz BWNKORZLHTWKHL-UHFFFAOYSA-N 0 3 252.361 4.692 50 30 in-vitro CJEAHN c1ccc(CC/N=C2\CCCc3c4ccccc4[nH]c32)cc1 ZINC000015952673 567871900 /nfs/dbraw/zinc/87/19/00/567871900.db2.gz OFKPNWSGKKQHTO-XUTLUUPISA-N 0 3 288.394 4.536 50 30 CJEAHN CCOc1ccc(/N=C(/C)Nc2ccc(OCC)cc2)cc1 ZINC000017921108 567875865 /nfs/dbraw/zinc/87/58/65/567875865.db2.gz QXDAEKSDNVPFJG-UHFFFAOYSA-N 0 3 298.386 4.646 50 30 in-man CJEAHN C=C(C)Cn1c2ccccc2nc1[C@@H](C)N1CCCCCC1 ZINC000021175856 171299043 /nfs/dbraw/zinc/29/90/43/171299043.db2.gz OPKNGYJEOISNHG-MRXNPFEDSA-N 0 3 297.446 4.549 50 30 CJEAHN C=C(C)Cn1c2ccccc2nc1[C@H](C)N1CCCCCC1 ZINC000021175861 171299006 /nfs/dbraw/zinc/29/90/06/171299006.db2.gz OPKNGYJEOISNHG-INIZCTEOSA-N 0 3 297.446 4.549 50 30 CJEAHN CCN(C#CCC(c1ccccc1)c1ccccc1)CC ZINC000030836144 566933642 /nfs/dbraw/zinc/93/36/42/566933642.db2.gz SRAKQGBFDKJAQG-UHFFFAOYSA-N 0 3 277.411 4.511 50 30 CJEAHN CC(C)N/C(=N/c1ccccc1C(C)C)c1ccccc1 ZINC000034852540 567852410 /nfs/dbraw/zinc/85/24/10/567852410.db2.gz UVMWLDVZEMRBRO-UHFFFAOYSA-N 0 3 280.415 4.886 50 30 CJEAHN c1ccc(C/N=C2\CCCC[C@@H]2c2ccccc2)cc1 ZINC000044125472 175143806 /nfs/dbraw/zinc/14/38/06/175143806.db2.gz DMFNDZYQOHPIOI-MLSMBGFSSA-N 0 3 263.384 4.985 50 30 CJEAHN c1ccc(C/N=C2\CCCC[C@H]2c2ccccc2)cc1 ZINC000044125476 175143694 /nfs/dbraw/zinc/14/36/94/175143694.db2.gz DMFNDZYQOHPIOI-NQKFGRBQSA-N 0 3 263.384 4.985 50 30 CJEAHN C(=N/Cc1ccccc1)\c1ccc(-c2ccccc2)cc1 ZINC000095851260 185029980 /nfs/dbraw/zinc/02/99/80/185029980.db2.gz MBJGFVKTDXQEPJ-LTGZKZEYSA-N 0 3 271.363 4.973 50 30 CJEAHN CCCCCCCCNCc1ccccc1Cl ZINC000100041717 570257598 /nfs/dbraw/zinc/25/75/98/570257598.db2.gz OFMHIGHMZAHGTE-UHFFFAOYSA-N 0 3 253.817 4.790 50 30 CJEAHN CCCCCCCCNCc1cccc(OC)c1OCC ZINC000100048704 570257578 /nfs/dbraw/zinc/25/75/78/570257578.db2.gz HXYHSWWFCFSBDR-UHFFFAOYSA-N 0 3 293.451 4.544 50 30 CJEAHN CCCCCCCCCCCC[NH2+]C(C)(C)/C=N\[O-] ZINC000100167272 567912346 /nfs/dbraw/zinc/91/23/46/567912346.db2.gz RWWIBESAKUNJES-SDXDJHTJSA-N 0 3 270.461 4.736 50 30 CJEAHN CCCCCCCCC[C@]1(c2ccccc2)NCCO1 ZINC000101174569 567914668 /nfs/dbraw/zinc/91/46/68/567914668.db2.gz RMGVDZZUKCBSTM-SFHVURJKSA-N 0 3 275.436 4.600 50 30 CJEAHN CCCCCCCCC[C@@]1(c2ccccc2)NCCO1 ZINC000101174572 567914679 /nfs/dbraw/zinc/91/46/79/567914679.db2.gz RMGVDZZUKCBSTM-GOSISDBHSA-N 0 3 275.436 4.600 50 30 CJEAHN c1ccc(CC/N=C2/CCCc3c4ccccc4[nH]c32)cc1 ZINC000101376511 567941098 /nfs/dbraw/zinc/94/10/98/567941098.db2.gz OFKPNWSGKKQHTO-VZCXRCSSSA-N 0 3 288.394 4.536 50 30 CJEAHN CCCCCCCCNCc1cc(Cl)ccc1OC ZINC000102560540 567937740 /nfs/dbraw/zinc/93/77/40/567937740.db2.gz OJFVKZCCGRAHML-UHFFFAOYSA-N 0 3 283.843 4.799 50 30 CJEAHN CCCCCCCCNCc1c(F)cccc1Cl ZINC000102562041 567915300 /nfs/dbraw/zinc/91/53/00/567915300.db2.gz XPUHDODJAURUDM-UHFFFAOYSA-N 0 3 271.807 4.929 50 30 CJEAHN CCCCCCCNCc1cc(Cl)ccc1OCC ZINC000102566608 567915341 /nfs/dbraw/zinc/91/53/41/567915341.db2.gz AKZQBYKHLJEINY-UHFFFAOYSA-N 0 3 283.843 4.799 50 30 CJEAHN CCCCCCCNCc1c(F)cccc1Cl ZINC000102568303 567915371 /nfs/dbraw/zinc/91/53/71/567915371.db2.gz VKCQDLWLKOCQNP-UHFFFAOYSA-N 0 3 257.780 4.539 50 30 CJEAHN C=C(C)[C@H]1CC=C(CN2CCCC[C@H]2c2cccnc2)CC1 ZINC000584904353 567860122 /nfs/dbraw/zinc/86/01/22/567860122.db2.gz ZUJWWPBMPOZWGP-ICSRJNTNSA-N 0 3 296.458 4.911 50 30 CJEAHN C=C(C)[C@@H]1CC=C(CN2CCCC[C@H]2c2cccnc2)CC1 ZINC000584904354 567859908 /nfs/dbraw/zinc/85/99/08/567859908.db2.gz ZUJWWPBMPOZWGP-QUCCMNQESA-N 0 3 296.458 4.911 50 30 CJEAHN