smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN(C)c1ccc(C[N@@H+]2CCC[C@H]2Cn2cc[nH+]c2)cc1 ZINC000195573507 382769959 /nfs/dbraw/zinc/76/99/59/382769959.db2.gz BTUGQNWEUWAWGA-KRWDZBQOSA-N 2 2 284.407 2.614 50 10 CFCALP CN(C)c1ccc(C[N@H+]2CCC[C@H]2Cn2cc[nH+]c2)cc1 ZINC000195573507 382769960 /nfs/dbraw/zinc/76/99/60/382769960.db2.gz BTUGQNWEUWAWGA-KRWDZBQOSA-N 2 2 284.407 2.614 50 10 CFCALP CN(C)c1ccc([C@H](C[NH3+])[N@@H+]2CCc3ccccc3C2)cc1 ZINC000020226085 372235745 /nfs/dbraw/zinc/23/57/45/372235745.db2.gz UHUGNEUVSCYPMH-IBGZPJMESA-N 2 2 295.430 2.811 50 10 CFCALP CN(C)c1ccc([C@H](C[NH3+])[N@H+]2CCc3ccccc3C2)cc1 ZINC000020226085 372235751 /nfs/dbraw/zinc/23/57/51/372235751.db2.gz UHUGNEUVSCYPMH-IBGZPJMESA-N 2 2 295.430 2.811 50 10 CFCALP CC(C)n1cc[nH+]c1-c1ccc(O)c(C[NH+](C)C)c1 ZINC000071760400 176261432 /nfs/dbraw/zinc/26/14/32/176261432.db2.gz WTSNENLYTNNXCF-UHFFFAOYSA-N 2 2 259.353 2.898 50 10 CFCALP CC[C@H]([NH2+][C@H]1CCc2[nH+]c(C)cn2C1)c1ccccc1O ZINC000155518370 188212270 /nfs/dbraw/zinc/21/22/70/188212270.db2.gz VOYDZZPERZUGIS-ZFWWWQNUSA-N 2 2 285.391 2.953 50 10 CFCALP CN(C)c1ccc(-c2[nH+]ccn2C2CC[NH2+]CC2)cc1 ZINC000067786445 374002400 /nfs/dbraw/zinc/00/24/00/374002400.db2.gz NLDSSQJIVFHSJV-UHFFFAOYSA-N 2 2 270.380 2.541 50 10 CFCALP C[N@H+](Cc1cc(Cl)ccc1O)C1CC[NH+](C)CC1 ZINC000023281731 618359242 /nfs/dbraw/zinc/35/92/42/618359242.db2.gz CJQDFRPOAMYCKL-UHFFFAOYSA-N 2 2 268.788 2.572 50 10 CFCALP C[N@@H+](Cc1cc(Cl)ccc1O)C1CC[NH+](C)CC1 ZINC000023281731 618359251 /nfs/dbraw/zinc/35/92/51/618359251.db2.gz CJQDFRPOAMYCKL-UHFFFAOYSA-N 2 2 268.788 2.572 50 10 CFCALP CN1CCCc2cc([C@H](C[NH3+])[NH+]3CCCCC3)ccc21 ZINC000034936237 277087779 /nfs/dbraw/zinc/08/77/79/277087779.db2.gz UXIXWMYPKBHCIF-KRWDZBQOSA-N 2 2 273.424 2.555 50 10 CFCALP Cc1[nH+]c[nH]c1CSCCNc1nc(C)[nH+]c(C)c1C ZINC000091914865 180286317 /nfs/dbraw/zinc/28/63/17/180286317.db2.gz PURJAQZTBPTILZ-UHFFFAOYSA-N 2 2 291.424 2.779 50 10 CFCALP Oc1c(Cl)cccc1C[N@@H+]1CCC[C@@H]1Cn1cc[nH+]c1 ZINC000188411808 382410022 /nfs/dbraw/zinc/41/00/22/382410022.db2.gz HHGZZPZYWNRITC-CYBMUJFWSA-N 2 2 291.782 2.907 50 10 CFCALP Oc1c(Cl)cccc1C[N@H+]1CCC[C@@H]1Cn1cc[nH+]c1 ZINC000188411808 382410024 /nfs/dbraw/zinc/41/00/24/382410024.db2.gz HHGZZPZYWNRITC-CYBMUJFWSA-N 2 2 291.782 2.907 50 10 CFCALP CC[C@@H]([NH2+][C@H]1CCc2[nH+]c(C)cn2C1)c1ccccc1O ZINC000155518485 188212416 /nfs/dbraw/zinc/21/24/16/188212416.db2.gz VOYDZZPERZUGIS-DZGCQCFKSA-N 2 2 285.391 2.953 50 10 CFCALP CN1CCc2cc(C[N@@H+]3CCC[C@@H]3Cn3cc[nH+]c3)ccc21 ZINC000170603121 348056031 /nfs/dbraw/zinc/05/60/31/348056031.db2.gz HAFKJWYOXHROQD-QGZVFWFLSA-N 2 2 296.418 2.540 50 10 CFCALP CN1CCc2cc(C[N@H+]3CCC[C@@H]3Cn3cc[nH+]c3)ccc21 ZINC000170603121 348056033 /nfs/dbraw/zinc/05/60/33/348056033.db2.gz HAFKJWYOXHROQD-QGZVFWFLSA-N 2 2 296.418 2.540 50 10 CFCALP CCN(CC)c1ccc(C[NH2+]CCCn2cc[nH+]c2)cc1 ZINC000010314094 371906657 /nfs/dbraw/zinc/90/66/57/371906657.db2.gz QYDWETJQNNZBNB-UHFFFAOYSA-N 2 2 286.423 2.909 50 10 CFCALP CC[C@@H]([NH2+][C@@H]1CCc2[nH+]c(C)cn2C1)c1ccccc1O ZINC000155518306 188212389 /nfs/dbraw/zinc/21/23/89/188212389.db2.gz VOYDZZPERZUGIS-UKRRQHHQSA-N 2 2 285.391 2.953 50 10 CFCALP CN1CCCc2cc([C@@H](C[NH3+])[NH+]3CCCCC3)ccc21 ZINC000034936236 372518475 /nfs/dbraw/zinc/51/84/75/372518475.db2.gz UXIXWMYPKBHCIF-QGZVFWFLSA-N 2 2 273.424 2.555 50 10 CFCALP CN(C)c1ccc(C[N@@H+]2CCC[C@@H]2Cn2cc[nH+]c2)cc1 ZINC000195573506 382769974 /nfs/dbraw/zinc/76/99/74/382769974.db2.gz BTUGQNWEUWAWGA-QGZVFWFLSA-N 2 2 284.407 2.614 50 10 CFCALP CN(C)c1ccc(C[N@H+]2CCC[C@@H]2Cn2cc[nH+]c2)cc1 ZINC000195573506 382769976 /nfs/dbraw/zinc/76/99/76/382769976.db2.gz BTUGQNWEUWAWGA-QGZVFWFLSA-N 2 2 284.407 2.614 50 10 CFCALP Cc1cn2c([nH+]1)[C@@H](C[NH2+]Cc1ccc3c(c1)CCO3)CCC2 ZINC000095402060 347698326 /nfs/dbraw/zinc/69/83/26/347698326.db2.gz HFUCWFQORAQQBY-MRXNPFEDSA-N 2 2 297.402 2.794 50 10 CFCALP Cc1cn2c([nH+]1)[C@H](C[NH2+]Cc1ccc3c(c1)CCO3)CCC2 ZINC000095402059 347698533 /nfs/dbraw/zinc/69/85/33/347698533.db2.gz HFUCWFQORAQQBY-INIZCTEOSA-N 2 2 297.402 2.794 50 10 CFCALP CN(C)c1ccc([C@@H](C[NH3+])[N@@H+]2CCc3ccccc3C2)cc1 ZINC000020226084 372235158 /nfs/dbraw/zinc/23/51/58/372235158.db2.gz UHUGNEUVSCYPMH-LJQANCHMSA-N 2 2 295.430 2.811 50 10 CFCALP CN(C)c1ccc([C@@H](C[NH3+])[N@H+]2CCc3ccccc3C2)cc1 ZINC000020226084 372235167 /nfs/dbraw/zinc/23/51/67/372235167.db2.gz UHUGNEUVSCYPMH-LJQANCHMSA-N 2 2 295.430 2.811 50 10 CFCALP CC[C@H]([NH2+][C@@H]1CCc2[nH+]c(C)cn2C1)c1ccccc1O ZINC000155518217 188212084 /nfs/dbraw/zinc/21/20/84/188212084.db2.gz VOYDZZPERZUGIS-HIFRSBDPSA-N 2 2 285.391 2.953 50 10 CFCALP CN1CCc2cc(C[N@@H+]3CCC[C@H]3Cn3cc[nH+]c3)ccc21 ZINC000240569389 382982477 /nfs/dbraw/zinc/98/24/77/382982477.db2.gz HAFKJWYOXHROQD-KRWDZBQOSA-N 2 2 296.418 2.540 50 10 CFCALP CN1CCc2cc(C[N@H+]3CCC[C@H]3Cn3cc[nH+]c3)ccc21 ZINC000240569389 382982480 /nfs/dbraw/zinc/98/24/80/382982480.db2.gz HAFKJWYOXHROQD-KRWDZBQOSA-N 2 2 296.418 2.540 50 10 CFCALP CN(C)c1ccc([C@H]([NH3+])[C@@H]([NH3+])c2ccc(N(C)C)cc2)cc1 ZINC000095532362 185004489 /nfs/dbraw/zinc/00/44/89/185004489.db2.gz XSUOYNMDPIEXBN-ROUUACIJSA-N 2 2 298.434 2.518 50 10 CFCALP Oc1c(Cl)cccc1C[N@@H+]1CCC[C@H]1Cn1cc[nH+]c1 ZINC000188411829 382409740 /nfs/dbraw/zinc/40/97/40/382409740.db2.gz HHGZZPZYWNRITC-ZDUSSCGKSA-N 2 2 291.782 2.907 50 10 CFCALP Oc1c(Cl)cccc1C[N@H+]1CCC[C@H]1Cn1cc[nH+]c1 ZINC000188411829 382409743 /nfs/dbraw/zinc/40/97/43/382409743.db2.gz HHGZZPZYWNRITC-ZDUSSCGKSA-N 2 2 291.782 2.907 50 10 CFCALP CN(C)c1ccc([C@@H]([NH3+])[C@H]([NH3+])c2ccc(N(C)C)cc2)cc1 ZINC000095532359 289411556 /nfs/dbraw/zinc/41/15/56/289411556.db2.gz XSUOYNMDPIEXBN-QZTJIDSGSA-N 2 2 298.434 2.518 50 10 CFCALP