smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cccc(NN=C2C=Cc3ccccc3C2=O)c1 ZINC000004100735 567855529 /nfs/dbraw/zinc/85/55/29/567855529.db2.gz NYYNVKONGLWQQD-HNENSFHCSA-N 0 0 278.311 4.969 1 10 CJCFRN Cc1ccccc1NN=C1c2ccccc2N(C)C1=O ZINC000004611079 184531903 /nfs/dbraw/zinc/53/19/03/184531903.db2.gz KQHFINYEYNQTSL-ISLYRVAYSA-N 0 0 265.316 4.608 1 10 CJCFRN c1ccc(/N=N\c2nnc(Nc3ccccc3)s2)cc1 ZINC000005279431 170082424 /nfs/dbraw/zinc/08/24/24/170082424.db2.gz MJIOPLBUOHZKBO-VLGSPTGOSA-N 0 0 281.344 4.697 1 10 CJCFRN CN(C)c1ccc(/N=N\c2cccc3ncccc23)cc1 ZINC000005317980 170085304 /nfs/dbraw/zinc/08/53/04/170085304.db2.gz BXRFPVFMVQNKGL-VXPUYCOJSA-N 0 0 276.343 4.716 1 10 CJCFRN CN(C)c1ccc(/N=N/c2ccnc3ccccc23)cc1 ZINC000005317997 170085232 /nfs/dbraw/zinc/08/52/32/170085232.db2.gz KBENBTOTLFPADB-FMQUCBEESA-N 0 0 276.343 4.716 1 10 CJCFRN O=C(Nc1c2ccccc2nc2ccccc21)c1ccccc1 ZINC000005390931 170093769 /nfs/dbraw/zinc/09/37/69/170093769.db2.gz ZXYQARLLWHRPJC-UHFFFAOYSA-N 0 0 298.345 4.640 1 10 CJCFRN O=C1C=Cc2cc(O)ccc2C1=NNc1ccccc1 ZINC000006095688 560205269 /nfs/dbraw/zinc/20/52/69/560205269.db2.gz JVWRDWIVNBPMRR-ISLYRVAYSA-N 0 0 264.284 4.666 1 10 in-vitro CJCFRN Cc1n[nH]c(C)c1/N=N\c1cc(Cl)ccc1Cl ZINC000006279816 170188390 /nfs/dbraw/zinc/18/83/90/170188390.db2.gz MFTCDLHOSXUWJT-MSUUIHNZSA-N 0 0 269.135 4.749 1 10 CJCFRN CCCCN1c2ccccc2C(=NNc2ccccn2)C1=O ZINC000006910357 170254489 /nfs/dbraw/zinc/25/44/89/170254489.db2.gz XRGFBDPLYOOKHD-FMQUCBEESA-N 0 0 294.358 4.957 1 10 CJCFRN CC(C)N1c2ccccc2C(=NNc2ccccn2)C1=O ZINC000008687963 170345994 /nfs/dbraw/zinc/34/59/94/170345994.db2.gz RRAAUZBOPPHSGC-HNENSFHCSA-N 0 0 280.331 4.738 1 10 CJCFRN COC1=CC(=O)C(=NNc2ccc3ccccc3c2)C=C1 ZINC000013110454 567864698 /nfs/dbraw/zinc/86/46/98/567864698.db2.gz SSZAIJWRZRKITC-HNENSFHCSA-N 0 0 278.311 4.969 1 10 CJCFRN CCOC(=O)c1c(C)[nH]c(/N=N\c2ccc(C)cc2C)c1C ZINC000013114073 170532742 /nfs/dbraw/zinc/53/27/42/170532742.db2.gz UHBBQBJNKISGCO-VXPUYCOJSA-N 0 0 299.374 4.840 1 10 CJCFRN COc1ccc2c(c1)C(=O)C(NNc1ccccc1C)=N2 ZINC000013120077 170533766 /nfs/dbraw/zinc/53/37/66/170533766.db2.gz NRQQYJDYYHHRIM-VHEBQXMUSA-N 0 0 281.315 4.606 1 10 CJCFRN Cc1ccccc1NNC1=c2ccccc2=NC1=O ZINC000013130033 170534626 /nfs/dbraw/zinc/53/46/26/170534626.db2.gz UBUKNDAQRIEDKX-ZCXUNETKSA-N 0 0 251.289 4.597 1 10 CJCFRN Cc1ccc(NN=C2C=CC(=O)C=C2)c(Br)c1 ZINC000013130130 567865148 /nfs/dbraw/zinc/86/51/48/567865148.db2.gz YIDMWLUFNVJJHD-NXVVXOECSA-N 0 0 291.148 4.879 1 10 CJCFRN Cc1ccc(C)c(/N=N\c2nc3ccccc3n2C)c1 ZINC000013155046 170537700 /nfs/dbraw/zinc/53/77/00/170537700.db2.gz PNCNXYYPUMUHLM-HNENSFHCSA-N 0 0 264.332 4.606 1 10 CJCFRN Cc1ccc2c(c1)=C(NNc1ccccc1[N+](=O)[O-])C(=O)N=2 ZINC000017282346 170731250 /nfs/dbraw/zinc/73/12/50/170731250.db2.gz BMIMIWYZSBQQJU-ISLYRVAYSA-N 0 0 296.286 4.506 1 10 CJCFRN Cc1ccc(-c2[nH]nc(N)c2N=Nc2ccccc2C)cc1 ZINC000018068231 170741774 /nfs/dbraw/zinc/74/17/74/170741774.db2.gz VOCKHRGRLWCBLC-VZCXRCSSSA-N 0 0 291.358 4.691 1 10 CJCFRN Oc1ccc2c(ccc3c4c5c(cccc5cc32)CC4)c1O ZINC000029346045 171595128 /nfs/dbraw/zinc/59/51/28/171595128.db2.gz RHHOLJYWSMXHLL-UHFFFAOYSA-N 0 0 286.330 4.656 1 10 CJCFRN S=Cc1ccc(/C=C/c2ccnc3ccccc23)cc1 ZINC000036381180 172627295 /nfs/dbraw/zinc/62/72/95/172627295.db2.gz ONOYBWOSGICHJR-MDZDMXLPSA-N 0 0 275.376 4.753 1 10 CJCFRN COc1ccc2cc(/C=C/c3ccc(N(C)C)cc3)oc2c1 ZINC000040424095 174258338 /nfs/dbraw/zinc/25/83/38/174258338.db2.gz GAAPZOXKUKNOPB-UXBLZVDNSA-N 0 0 293.366 4.678 1 10 in-vivo CJCFRN [O-]c1c(C[NH2+]C2CCCCC2)cc(Cl)c2ccccc12 ZINC000045209677 175328766 /nfs/dbraw/zinc/32/87/66/175328766.db2.gz YHGRPWKZIHIYEA-UHFFFAOYSA-N 0 0 289.806 4.621 1 10 CJCFRN FC(F)(F)c1cccc(NN=Nc2ccccc2)c1 ZINC000045284433 175353539 /nfs/dbraw/zinc/35/35/39/175353539.db2.gz LKBXNIQWGOHADP-UHFFFAOYSA-N 0 0 265.238 4.816 1 10 CJCFRN Cc1cccc(C)c1Nc1nc(-c2ccncc2)cs1 ZINC000045301705 175355009 /nfs/dbraw/zinc/35/50/09/175355009.db2.gz DYLSCUIODIEESB-UHFFFAOYSA-N 0 0 281.384 4.566 1 10 CJCFRN CN(C)c1ccc(/C=C/c2cc3ccccc3o2)cc1 ZINC000045506711 522130494 /nfs/dbraw/zinc/13/04/94/522130494.db2.gz XLEXDXOZTVTOAH-FMIVXFBMSA-N 0 0 263.340 4.669 1 10 CJCFRN Oc1c(O)c([C@@H]2C=CCCC2)ccc1[C@@H]1C=CCCC1 ZINC000049807846 526330853 /nfs/dbraw/zinc/33/08/53/526330853.db2.gz KBEWPCNIBSYFMH-ZIAGYGMSSA-N 0 0 270.372 4.745 1 10 CJCFRN Oc1ccc(-c2sc(Cl)c(Cl)c2Cl)cc1O ZINC000072178018 176334190 /nfs/dbraw/zinc/33/41/90/176334190.db2.gz LZASNRNSTBHXRQ-UHFFFAOYSA-N 0 0 295.574 4.787 1 10 CJCFRN CCN(CC)c1ccc(/C=C/c2c(F)cccc2F)cc1 ZINC000095572414 185010631 /nfs/dbraw/zinc/01/06/31/185010631.db2.gz MTNODBUKEALMQR-JLHYYAGUSA-N 0 0 287.353 4.981 1 10 CJCFRN CCN(CC)c1ccc(/C=C/c2ccccc2F)cc1 ZINC000095574266 185010175 /nfs/dbraw/zinc/01/01/75/185010175.db2.gz WPNVGPHHSWVHQF-FMIVXFBMSA-N 0 0 269.363 4.842 1 10 CJCFRN O=C1N=c2ccccc2=C1NN=c1[nH]c2ccccc2s1 ZINC000096901524 185126876 /nfs/dbraw/zinc/12/68/76/185126876.db2.gz MNUVEXBEAVKSDR-HNENSFHCSA-N 0 0 294.339 4.899 1 10 CJCFRN O=C1N=c2ccccc2=C1NN=c1[nH]c2ccccc2s1 ZINC000096901525 185126777 /nfs/dbraw/zinc/12/67/77/185126777.db2.gz MNUVEXBEAVKSDR-VHEBQXMUSA-N 0 0 294.339 4.899 1 10 CJCFRN O=C1N=c2ccccc2=C1NNc1cccc(Cl)c1 ZINC000096901614 185127120 /nfs/dbraw/zinc/12/71/20/185127120.db2.gz LKDWERIBHCUTGQ-ZCXUNETKSA-N 0 0 271.707 4.942 1 10 CJCFRN O=C1N=c2ccccc2=C1NNc1cccc(Cl)c1 ZINC000096901615 185126710 /nfs/dbraw/zinc/12/67/10/185126710.db2.gz LKDWERIBHCUTGQ-ISLYRVAYSA-N 0 0 271.707 4.942 1 10 CJCFRN COc1ccc2c(c1)C(=O)C(NNc1ccccc1C)=N2 ZINC000096901864 185128477 /nfs/dbraw/zinc/12/84/77/185128477.db2.gz NRQQYJDYYHHRIM-HNENSFHCSA-N 0 0 281.315 4.606 1 10 CJCFRN CN(CCCF)c1ccc(-c2cc3ccccc3[nH]2)cc1 ZINC000096908585 185128014 /nfs/dbraw/zinc/12/80/14/185128014.db2.gz IJJGVWXPSZVOIN-UHFFFAOYSA-N 0 0 282.362 4.631 1 10 CJCFRN CN(CCCF)c1ccc(-c2cc3ccccc3n2C)cc1 ZINC000096908587 185127599 /nfs/dbraw/zinc/12/75/99/185127599.db2.gz PJQNBDMVZSYNBE-UHFFFAOYSA-N 0 0 296.389 4.641 1 10 CJCFRN Cc1ncc(/N=N/c2ccccc2)c(-c2ccccc2)n1 ZINC000100147138 185706644 /nfs/dbraw/zinc/70/66/44/185706644.db2.gz HZUOAIKKERTFQU-QZQOTICOSA-N 0 0 274.327 4.867 1 10 CJCFRN O=C1C=CC(=NNc2ccc(Br)cc2)C=C1 ZINC000101481777 230392556 /nfs/dbraw/zinc/39/25/56/230392556.db2.gz YEBZABRSUREBDG-PFONDFGASA-N 0 0 277.121 4.570 1 10 CJCFRN Cc1cccc2c1=NC(=O)C=2NNc1ccccc1 ZINC000101845963 185760396 /nfs/dbraw/zinc/76/03/96/185760396.db2.gz CSEWMIWLVVWSJN-ISLYRVAYSA-N 0 0 251.289 4.597 1 10 CJCFRN Cc1n[nH]c(C)c1/N=N/c1cc(Cl)ccc1Cl ZINC000101907949 185763001 /nfs/dbraw/zinc/76/30/01/185763001.db2.gz MFTCDLHOSXUWJT-WUKNDPDISA-N 0 0 269.135 4.749 1 10 CJCFRN Cc1ccccc1NN=C1C=CC(=O)c2ncccc21 ZINC000102541455 185780007 /nfs/dbraw/zinc/78/00/07/185780007.db2.gz AWCWBBFCPBMIAW-HNENSFHCSA-N 0 0 263.300 4.664 1 10 CJCFRN O=C1C=CC(=NNc2ccc3ccccc3c2)C=C1[N+](=O)[O-] ZINC000102645363 185784815 /nfs/dbraw/zinc/78/48/15/185784815.db2.gz ZDSQRPKIPXBMII-ZCXUNETKSA-N 0 0 293.282 4.869 1 10 CJCFRN COC1=CC(=NNc2ccc3ccccc3c2)C=CC1=O ZINC000102757575 185790501 /nfs/dbraw/zinc/79/05/01/185790501.db2.gz GROKUDWFNHFFSO-HNENSFHCSA-N 0 0 278.311 4.969 1 10 CJCFRN CN(C)c1ccc(N=Nc2ccc3ncccc3c2)cc1 ZINC000255962295 189997050 /nfs/dbraw/zinc/99/70/50/189997050.db2.gz AJMNTQQJNZQACD-UHFFFAOYSA-N 0 0 276.343 4.716 3 10 CJCFRN