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(C)[C@H]1CCC(C)=C1CC(C)(C)/C=[NH+]/Cc1ccco1 ZINC000000518236 518647596 /nfs/dbraw/zinc/64/75/96/518647596.db2.gz WJNXJWPKPRITFS-UOBPLZBXSA-N 1 2 285.431 5.569 50 30 CKEALO C=C(C)[C@@H]1CCC(C)=C1CC(C)(C)/C=[NH+]/Cc1ccco1 ZINC000000518238 518645192 /nfs/dbraw/zinc/64/51/92/518645192.db2.gz WJNXJWPKPRITFS-NNIWKIFQSA-N 1 2 285.431 5.569 50 30 CKEALO C(=[NH+]/Cc1cccnc1)\c1c2ccccc2cc2ccccc21 ZINC000001465189 570338869 /nfs/dbraw/zinc/33/88/69/570338869.db2.gz HMFCINRWOICMSN-HZHRSRAPSA-N 1 2 296.373 5.007 50 30 CKEALO CCCCCCCCCCn1c(C)[nH+]c2ccccc21 ZINC000001956628 570326729 /nfs/dbraw/zinc/32/67/29/570326729.db2.gz BPJFIPKRCQSMJI-UHFFFAOYSA-N 1 2 272.436 5.485 50 30 CKEALO CC(C)=CCCC(C)=C=CC(C)(C)/C=[NH+]/c1ccc(C)cc1 ZINC000002124351 519403513 /nfs/dbraw/zinc/40/35/13/519403513.db2.gz SJGFTIJZOHXMIR-CJLVFECKSA-N 1 2 295.470 6.571 50 30 CKEALO C(=C/c1ccccc1)\C=[NH+]\c1ccc(Oc2ccccc2)cc1 ZINC000002163784 566912465 /nfs/dbraw/zinc/91/24/65/566912465.db2.gz XELDQMBWUJZAQB-GXBURBJQSA-N 1 2 299.373 5.895 50 30 CKEALO Cc1ccc(/[NH+]=C/C=C/c2ccccc2)cc1Cl ZINC000002171216 566914048 /nfs/dbraw/zinc/91/40/48/566914048.db2.gz YEMUXNDLVAYAGL-OKSYWBHRSA-N 1 2 255.748 5.064 50 30 CKEALO CCCCCCCCCCCn1c(C)[nH+]c2ccccc21 ZINC000002193710 520017434 /nfs/dbraw/zinc/01/74/34/520017434.db2.gz SOXRFHDHXIOAFP-UHFFFAOYSA-N 1 2 286.463 5.876 50 30 CKEALO CCCCCCCCCn1c(C)[nH+]c2ccccc21 ZINC000002269734 567931811 /nfs/dbraw/zinc/93/18/11/567931811.db2.gz RIMAALBWYLLICD-UHFFFAOYSA-N 1 2 258.409 5.095 50 30 CKEALO C=CCCCCCCCCc1[nH]c2ccccc2[nH+]1 ZINC000002296170 260008973 /nfs/dbraw/zinc/00/89/73/260008973.db2.gz NQYZXJNMGPUZLW-UHFFFAOYSA-N 1 2 256.393 5.022 50 30 CKEALO Cc1ccc(/C=[NH+]/C2c3ccccc3-c3ccccc32)cc1 ZINC000002546489 567848239 /nfs/dbraw/zinc/84/82/39/567848239.db2.gz PUQJQIUQJMFIGW-HYARGMPZSA-N 1 2 283.374 5.184 50 30 CKEALO Clc1nc2ccccc2cc1/C=[NH+]/CCC1=CCCCC1 ZINC000003445860 567945729 /nfs/dbraw/zinc/94/57/29/567945729.db2.gz IMASAUOSKJPGLG-DEDYPNTBSA-N 1 2 298.817 5.198 50 30 CKEALO Cc1ccc(C=[NH+]Nc2ccccc2-c2ccccc2)cc1 ZINC000004072991 230368470 /nfs/dbraw/zinc/36/84/70/230368470.db2.gz CXVAOOVERVDMFZ-RCCKNPSSSA-N 1 2 286.378 5.108 50 30 CKEALO Cc1cccc(NC=CC=CC=[NH+]c2cccc(C)c2)c1 ZINC000004124777 567855267 /nfs/dbraw/zinc/85/52/67/567855267.db2.gz ASSQDHLRGIIYQG-KOWKZOTASA-N 1 2 276.383 5.188 50 30 CKEALO Cc1ccc(NC=CC=CC=[NH+]c2ccc(C)cc2)cc1 ZINC000005129072 170069256 /nfs/dbraw/zinc/06/92/56/170069256.db2.gz RPCWKNRDTUHKRC-WBAJKMBDSA-N 1 2 276.383 5.188 50 30 CKEALO C(=C/c1ccccc1)\C=[NH+]\c1ccc(Nc2ccccc2)cc1 ZINC000005278465 170081968 /nfs/dbraw/zinc/08/19/68/170081968.db2.gz HHWBLLRMRCKFCJ-GXBURBJQSA-N 1 2 298.389 5.846 50 30 CKEALO CCCCCCCCCCCc1[nH]c2ccccc2[nH+]1 ZINC000043422708 260188497 /nfs/dbraw/zinc/18/84/97/260188497.db2.gz GFKNPGTWLJFDKJ-UHFFFAOYSA-N 1 2 272.436 5.636 50 30 CKEALO CCCCCCCCCCn1c2ccccc2[nH+]c1CC ZINC000050861279 567930124 /nfs/dbraw/zinc/93/01/24/567930124.db2.gz HUSHPCPYFQCVJY-UHFFFAOYSA-N 1 2 286.463 5.739 50 30 CKEALO CCCCCCCCCn1c2ccccc2[nH+]c1CC ZINC000050861280 520031379 /nfs/dbraw/zinc/03/13/79/520031379.db2.gz QPSQXEMILNAOKE-UHFFFAOYSA-N 1 2 272.436 5.349 50 30 CKEALO CCCCCCCCCn1c2ccccc2[nH+]c1CCC ZINC000050861288 520031281 /nfs/dbraw/zinc/03/12/81/520031281.db2.gz XQTLDXSWGDJWHJ-UHFFFAOYSA-N 1 2 286.463 5.739 50 30 CKEALO CCCCCCCCn1c2ccccc2[nH+]c1CCC ZINC000050861290 520051249 /nfs/dbraw/zinc/05/12/49/520051249.db2.gz KBHMURIYTOPYIS-UHFFFAOYSA-N 1 2 272.436 5.349 50 30 CKEALO CCCCCCCCCCc1[nH]c2ccccc2[nH+]1 ZINC000050861536 567893988 /nfs/dbraw/zinc/89/39/88/567893988.db2.gz MJEUKYAKMPDPLE-UHFFFAOYSA-N 1 2 258.409 5.246 50 30 CKEALO CCCCCCCCCCCC/[NH+]=C/c1ccccn1 ZINC000097944275 528123360 /nfs/dbraw/zinc/12/33/60/528123360.db2.gz RJOCXVBEBNUEJB-HTXNQAPBSA-N 1 2 274.452 5.421 50 30 CKEALO CCCCCCCCCCCCc1[nH]c2ccccc2[nH+]1 ZINC000098044807 528125510 /nfs/dbraw/zinc/12/55/10/528125510.db2.gz QGFGLYOMJKJZIC-UHFFFAOYSA-N 1 2 286.463 6.026 50 30 CKEALO CCCCCCCC[NH2+]c1ccc(OCCCC)cc1 ZINC000100032889 567911755 /nfs/dbraw/zinc/91/17/55/567911755.db2.gz TZCAEBBTWZJCDS-UHFFFAOYSA-N 1 2 277.452 5.638 50 30 CKEALO CCCCCCCOc1ccc([NH2+]CCCCCC)cc1 ZINC000100033750 185702715 /nfs/dbraw/zinc/70/27/15/185702715.db2.gz RICNVDVQVCSCMK-UHFFFAOYSA-N 1 2 291.479 6.028 50 30 CKEALO CC(C)=CCC/C(C)=C/CC(C)(C)/C=[NH+]\c1ccccc1 ZINC000100079715 567911197 /nfs/dbraw/zinc/91/11/97/567911197.db2.gz PTEIAQNPTFTMBR-RSROGPGRSA-N 1 2 283.459 6.498 50 30 CKEALO CCCCCCCCCCCCCCCCn1cc[nH+]c1 ZINC000100171912 567912396 /nfs/dbraw/zinc/91/23/96/567912396.db2.gz ORIZJEOWAFVTGA-UHFFFAOYSA-N 1 2 292.511 6.364 50 30 CKEALO CCCCCCCCCCCC[N@@H+](CC)c1ccccc1 ZINC000101016745 566918959 /nfs/dbraw/zinc/91/89/59/566918959.db2.gz XZJYVGRDKYPYRM-UHFFFAOYSA-N 1 2 289.507 6.434 50 30 CKEALO CCCCCCCCCCCC[N@H+](CC)c1ccccc1 ZINC000101016745 566918954 /nfs/dbraw/zinc/91/89/54/566918954.db2.gz XZJYVGRDKYPYRM-UHFFFAOYSA-N 1 2 289.507 6.434 50 30 CKEALO CCCCCCCCCCCC1=[NH+]CCCS1 ZINC000101364086 567914799 /nfs/dbraw/zinc/91/47/99/567914799.db2.gz JIIFNVFAJGZCLF-UHFFFAOYSA-N 1 2 255.471 5.443 50 30 CKEALO CCCCCCCCCC/[NH+]=C(/C)c1ccccc1O ZINC000102314031 567218737 /nfs/dbraw/zinc/21/87/37/567218737.db2.gz YXKAKQPLJOTGFE-MNDPQUGUSA-N 1 2 275.436 5.342 50 30 CKEALO C(/C=C\c1ccccc1)=[NH+]c1ccc2c(c1)Cc1ccccc1-2 ZINC000254350311 567099933 /nfs/dbraw/zinc/09/99/33/567099933.db2.gz KNNZYQMTSPFAGR-LQSQFJFCSA-N 1 2 295.385 5.674 50 30 CKEALO C(/C=C/c1ccccc1)=[NH+]c1ccc2c(c1)Cc1ccccc1-2 ZINC000254350321 567099974 /nfs/dbraw/zinc/09/99/74/567099974.db2.gz KNNZYQMTSPFAGR-NNQNRFHUSA-N 1 2 295.385 5.674 50 30 CKEALO CN1c2ccccc2S/C1=C\C=C/C=[NH+]c1ccccc1 ZINC000367895552 570391477 /nfs/dbraw/zinc/39/14/77/570391477.db2.gz DKMANWQLBCVQRU-RBGWUFCMSA-N 1 2 292.407 5.029 50 30 CKEALO CN1c2ccccc2S/C1=C\C=C\C=[NH+]c1ccccc1 ZINC000367895555 567866444 /nfs/dbraw/zinc/86/64/44/567866444.db2.gz DKMANWQLBCVQRU-YSDOIYMZSA-N 1 2 292.407 5.029 50 30 CKEALO