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(=[NH+]\Cc1c(C)c(C)c(C)c(C)c1C)c1ccccc1O ZINC000001045188 567835664 /nfs/dbraw/zinc/83/56/64/567835664.db2.gz XARRYFFVXIEBRF-HEHNFIMWSA-N 1 2 295.426 4.944 50 30 CJEALO Brc1ccc(/[NH+]=C/C=C/c2ccccc2)cc1 ZINC000002147100 169776703 /nfs/dbraw/zinc/77/67/03/169776703.db2.gz YUMLRORLYJORNJ-FZHIPVGDSA-N 1 2 286.172 4.865 50 30 CJEALO CCOc1ccc(/[NH+]=C/C=C/c2ccccc2)cc1 ZINC000002166382 566912152 /nfs/dbraw/zinc/91/21/52/566912152.db2.gz BIPJQHNMXIQBES-RZZDJWKDSA-N 1 2 251.329 4.501 50 30 CJEALO COc1ccc2ccccc2c1/C=[NH+]/CCc1ccccc1 ZINC000002825931 567849506 /nfs/dbraw/zinc/84/95/06/567849506.db2.gz URUFUHNRAAGMNZ-RCCKNPSSSA-N 1 2 289.378 4.510 50 30 CJEALO CCN(CC)c1ccc(/[NH+]=C/C=C/c2ccccc2)cc1 ZINC000003091615 169854700 /nfs/dbraw/zinc/85/47/00/169854700.db2.gz BODGKRNEHJKQCY-NJZAXAGCSA-N 1 2 278.399 4.949 50 30 CJEALO O=C(C=Cc1ccccc1)c1ccc2[nH]c[nH+]c3cccc1c23 ZINC000004081512 184531071 /nfs/dbraw/zinc/53/10/71/184531071.db2.gz RFPSGLGXMUTAFY-FMIVXFBMSA-N 1 2 298.345 4.612 50 30 CJEALO Fc1ccc(NC=CC=CC=[NH+]c2ccc(F)cc2)cc1 ZINC000004367099 567857109 /nfs/dbraw/zinc/85/71/09/567857109.db2.gz WRTHMRUHGLIQNU-YTLURPJLSA-N 1 2 284.309 4.849 50 30 CJEALO CSC1=C(c2ccc(C)cc2)/C(=[NH+]/C(C)(C)C)C1 ZINC000004567151 567858017 /nfs/dbraw/zinc/85/80/17/567858017.db2.gz BNWDCZFFECSYRH-GHRIWEEISA-N 1 2 259.418 4.712 50 30 CJEALO c1ccc(N=C2C=CC(=[NH+]c3ccccc3)C=C2)cc1 ZINC000005737420 326816877 /nfs/dbraw/zinc/81/68/77/326816877.db2.gz QLSPXVTVRFSANN-UHFFFAOYSA-N 1 2 258.324 4.658 50 30 CJEALO CC[NH+](CC)c1ccc(O)c(/C=N/c2ccc(C)c(C)c2)c1 ZINC000013126517 567865319 /nfs/dbraw/zinc/86/53/19/567865319.db2.gz SAAHIVCJCKTMJS-DEDYPNTBSA-N 1 2 296.414 4.606 50 30 CJEALO Fc1ccc(NC=CC=[NH+]c2ccc(F)cc2F)c(F)c1 ZINC000014007826 567914365 /nfs/dbraw/zinc/91/43/65/567914365.db2.gz LZUKBYXBVILTLB-JDVPEJHOSA-N 1 2 294.251 4.571 50 30 CJEALO CSc1ccc(/[NH+]=C/C=C/c2ccccc2)cc1 ZINC000016980048 570226046 /nfs/dbraw/zinc/22/60/46/570226046.db2.gz NOPRFMXZPWEAIX-WUSSVBECSA-N 1 2 253.370 4.824 50 30 CJEALO CN1c2ccccc2C(C)(C)/C1=C/C=[NH+]/c1ccccc1 ZINC000018130185 567876506 /nfs/dbraw/zinc/87/65/06/567876506.db2.gz CUWPYPZFLVWSCO-ONPRKJMBSA-N 1 2 276.383 4.700 50 30 CJEALO c1ccc(C/[NH+]=C2\CCCC[C@@H]2c2ccccc2)cc1 ZINC000044125472 175143805 /nfs/dbraw/zinc/14/38/05/175143805.db2.gz DMFNDZYQOHPIOI-MLSMBGFSSA-N 1 2 263.384 4.985 50 30 CJEALO c1ccc(C/[NH+]=C2\CCCC[C@H]2c2ccccc2)cc1 ZINC000044125476 175143693 /nfs/dbraw/zinc/14/36/93/175143693.db2.gz DMFNDZYQOHPIOI-NQKFGRBQSA-N 1 2 263.384 4.985 50 30 CJEALO CCCCCCCCn1c2ccccc2[nH+]c1CC ZINC000050861282 567930128 /nfs/dbraw/zinc/93/01/28/567930128.db2.gz CCNHSKFBUACFKO-UHFFFAOYSA-N 1 2 258.409 4.959 50 30 CJEALO CCCCCCCn1c2ccccc2[nH+]c1CCC ZINC000050861291 567930066 /nfs/dbraw/zinc/93/00/66/567930066.db2.gz JAONBHUETQFHLU-UHFFFAOYSA-N 1 2 258.409 4.959 50 30 CJEALO C(=[NH+]/C(c1ccccc1)c1ccccc1)\c1ccccc1 ZINC000100058284 570258215 /nfs/dbraw/zinc/25/82/15/570258215.db2.gz OVAMCIQDVMEHAG-LTGZKZEYSA-N 1 2 271.363 4.895 50 30 CJEALO CCCCCCC[C@H](C)Nc1ccc2c(c1)CC[NH2+]2 ZINC000101018685 567914535 /nfs/dbraw/zinc/91/45/35/567914535.db2.gz YMRORKKLVPSSER-AWEZNQCLSA-N 1 2 260.425 4.816 50 30 CJEALO CCCCCCC[C@H](C)[NH2+]c1ccc2c(c1)CCN2 ZINC000101018685 567914533 /nfs/dbraw/zinc/91/45/33/567914533.db2.gz YMRORKKLVPSSER-AWEZNQCLSA-N 1 2 260.425 4.816 50 30 CJEALO CCCCCCC[C@@H](C)Nc1ccc2c(c1)CC[NH2+]2 ZINC000101018688 567914498 /nfs/dbraw/zinc/91/44/98/567914498.db2.gz YMRORKKLVPSSER-CQSZACIVSA-N 1 2 260.425 4.816 50 30 CJEALO CCCCCCC[C@@H](C)[NH2+]c1ccc2c(c1)CCN2 ZINC000101018688 567914496 /nfs/dbraw/zinc/91/44/96/567914496.db2.gz YMRORKKLVPSSER-CQSZACIVSA-N 1 2 260.425 4.816 50 30 CJEALO Cc1ccc(/[NH+]=C/C=C/c2ccc([N+](=O)[O-])cc2)c(C)c1 ZINC000103748945 567915765 /nfs/dbraw/zinc/91/57/65/567915765.db2.gz UFHNXMJRKANILJ-DKABEWEPSA-N 1 2 280.327 4.627 50 30 CJEALO CSC1=C(c2ccc(C)cc2)/C(=[NH+]\C(C)(C)C)C1 ZINC000103990835 567943416 /nfs/dbraw/zinc/94/34/16/567943416.db2.gz BNWDCZFFECSYRH-LGMDPLHJSA-N 1 2 259.418 4.712 50 30 CJEALO N#CC[N@@H+](Cc1cc(-c2ccccc2)cs1)C1CCCC1 ZINC000170591418 567011710 /nfs/dbraw/zinc/01/17/10/567011710.db2.gz ZXNFLRVOBZJFIL-UHFFFAOYSA-N 1 2 296.439 4.683 50 30 CJEALO N#CC[N@H+](Cc1cc(-c2ccccc2)cs1)C1CCCC1 ZINC000170591418 567011706 /nfs/dbraw/zinc/01/17/06/567011706.db2.gz ZXNFLRVOBZJFIL-UHFFFAOYSA-N 1 2 296.439 4.683 50 30 CJEALO CN1c2ccccc2C(C)(C)/C1=C\C=[NH+]c1ccccc1 ZINC000252597749 567065567 /nfs/dbraw/zinc/06/55/67/567065567.db2.gz CUWPYPZFLVWSCO-ANNYKINYSA-N 1 2 276.383 4.700 50 30 CJEALO CN1c2ccccc2C(C)(C)/C1=C/C=[NH+]c1ccccc1 ZINC000252597750 567066109 /nfs/dbraw/zinc/06/61/09/567066109.db2.gz CUWPYPZFLVWSCO-FEBVRKKXSA-N 1 2 276.383 4.700 50 30 CJEALO CC[NH+](CC)c1ccc(O)c(C=Nc2ccc(C)c(C)c2)c1 ZINC000252627712 567070293 /nfs/dbraw/zinc/07/02/93/567070293.db2.gz SAAHIVCJCKTMJS-UHFFFAOYSA-N 1 2 296.414 4.606 50 30 CJEALO Cc1ccc([NH+]=C/C=C\c2ccc([N+](=O)[O-])cc2)c(C)c1 ZINC000252629411 567069862 /nfs/dbraw/zinc/06/98/62/567069862.db2.gz UFHNXMJRKANILJ-SRYOLRMTSA-N 1 2 280.327 4.627 50 30 CJEALO Cc1ccc([NH+]=C/C=C/c2ccc([N+](=O)[O-])cc2)c(C)c1 ZINC000252629412 567069368 /nfs/dbraw/zinc/06/93/68/567069368.db2.gz UFHNXMJRKANILJ-ZRSOARAGSA-N 1 2 280.327 4.627 50 30 CJEALO Cc1ccc(C)c([NH+]=C/C=C\c2ccc([N+](=O)[O-])cc2)c1 ZINC000252633801 570376935 /nfs/dbraw/zinc/37/69/35/570376935.db2.gz WGTBEXKPEBAQMD-SRYOLRMTSA-N 1 2 280.327 4.627 50 30 CJEALO Cc1ccc(C)c([NH+]=C/C=C/c2ccc([N+](=O)[O-])cc2)c1 ZINC000252633803 570376930 /nfs/dbraw/zinc/37/69/30/570376930.db2.gz WGTBEXKPEBAQMD-ZRSOARAGSA-N 1 2 280.327 4.627 50 30 CJEALO CSc1ccc([NH+]=C/C=C/c2ccccc2)cc1 ZINC000254368963 566923159 /nfs/dbraw/zinc/92/31/59/566923159.db2.gz NOPRFMXZPWEAIX-DZVXKPJGSA-N 1 2 253.370 4.824 50 30 CJEALO CSc1ccc([NH+]=C/C=C\c2ccccc2)cc1 ZINC000254368964 328757743 /nfs/dbraw/zinc/75/77/43/328757743.db2.gz NOPRFMXZPWEAIX-PPZHCBMDSA-N 1 2 253.370 4.824 50 30 CJEALO