smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc(Nc2cc(C)[nH+]c3cc(Cl)ccc23)cc1 ZINC000000120833 567818822 /nfs/dbraw/zinc/81/88/22/567818822.db2.gz LIPZWSWXSGILFD-UHFFFAOYSA-N 1 1 282.774 5.249 50 0 CKAAMO Cc1cc(Nc2ccccc2C)c2cc(Cl)ccc2[nH+]1 ZINC000000143861 567820085 /nfs/dbraw/zinc/82/00/85/567820085.db2.gz ADXPRHZHKACHAL-UHFFFAOYSA-N 1 1 282.774 5.249 50 0 CKAAMO Cc1cccc(Nc2cc(C)[nH+]c3ccc(Cl)cc23)c1 ZINC000000143862 567923821 /nfs/dbraw/zinc/92/38/21/567923821.db2.gz GBJQTWBTOWNTQC-UHFFFAOYSA-N 1 1 282.774 5.249 50 0 CKAAMO Cc1ccc(Nc2cc(C)[nH+]c3ccc(Cl)cc23)cc1 ZINC000000143864 169552830 /nfs/dbraw/zinc/55/28/30/169552830.db2.gz ZECDFNRGUDLZBS-UHFFFAOYSA-N 1 1 282.774 5.249 50 0 CKAAMO Cc1c(Cl)ccc2c(N[C@H]3CCCC[C@H]3C)cc[nH+]c12 ZINC000000145932 567923831 /nfs/dbraw/zinc/92/38/31/567923831.db2.gz QMCWLUAXZSFFEV-ABAIWWIYSA-N 1 1 288.822 5.187 50 0 CKAAMO Cc1c(Cl)ccc2c(N[C@@H]3CCCC[C@H]3C)cc[nH+]c12 ZINC000000145933 169553746 /nfs/dbraw/zinc/55/37/46/169553746.db2.gz QMCWLUAXZSFFEV-IAQYHMDHSA-N 1 1 288.822 5.187 50 0 CKAAMO Cc1c(Cl)ccc2c(N[C@H]3CCCC[C@@H]3C)cc[nH+]c12 ZINC000000145934 567923810 /nfs/dbraw/zinc/92/38/10/567923810.db2.gz QMCWLUAXZSFFEV-NHYWBVRUSA-N 1 1 288.822 5.187 50 0 CKAAMO Cc1c(Cl)ccc2c(N[C@@H]3CCCC[C@@H]3C)cc[nH+]c12 ZINC000000145935 567923727 /nfs/dbraw/zinc/92/37/27/567923727.db2.gz QMCWLUAXZSFFEV-XHDPSFHLSA-N 1 1 288.822 5.187 50 0 CKAAMO CC[C@H]1CCCC[N@H+]1Cc1cccc(Oc2ccccc2)c1 ZINC000001227988 567836402 /nfs/dbraw/zinc/83/64/02/567836402.db2.gz LKYKKYHKDXTEJF-SFHVURJKSA-N 1 1 295.426 5.243 50 0 CKAAMO CC[C@@H]1CCCC[N@H+]1Cc1cccc(Oc2ccccc2)c1 ZINC000001227989 567836560 /nfs/dbraw/zinc/83/65/60/567836560.db2.gz LKYKKYHKDXTEJF-GOSISDBHSA-N 1 1 295.426 5.243 50 0 CKAAMO Nc1ccc2c(c1)[nH+]c(C1CCCCC1)n2C1CCCCC1 ZINC000001456417 567837601 /nfs/dbraw/zinc/83/76/01/567837601.db2.gz UNPQGSSVOODOCI-UHFFFAOYSA-N 1 1 297.446 5.171 50 0 CKAAMO CCCC[N@@H+](C)Cc1ccc2c(c1)c1ccccc1n2CC ZINC000002489882 567846040 /nfs/dbraw/zinc/84/60/40/567846040.db2.gz IHAMHIKYJQPLIS-UHFFFAOYSA-N 1 1 294.442 5.046 50 0 CKAAMO CCCCCC[N@@H+]1CC=C(c2ccc(Cl)cc2)CC1 ZINC000004105109 566860764 /nfs/dbraw/zinc/86/07/64/566860764.db2.gz CPGRGSVSMIOVBF-UHFFFAOYSA-N 1 1 277.839 5.009 50 0 CKAAMO Cc1ccc(N[NH+]=c2c3ccccc3[nH]c3ccccc32)cc1 ZINC000004738463 570334313 /nfs/dbraw/zinc/33/43/13/570334313.db2.gz NCJYXCDTXLJKGJ-UHFFFAOYSA-N 1 1 299.377 5.135 50 0 CKAAMO CCC[C@@H]1CCC[C@H](CCC)[N@@H+]1Cc1ccccc1 ZINC000004955776 170045030 /nfs/dbraw/zinc/04/50/30/170045030.db2.gz GACFRPWKGQMBOJ-HDICACEKSA-N 1 1 259.437 5.010 50 0 CKAAMO Cc1cc(Nc2ccc(C)c(C)c2)c2cc(Cl)ccc2[nH+]1 ZINC000005647344 170123603 /nfs/dbraw/zinc/12/36/03/170123603.db2.gz IYHRIUFHESLQJO-UHFFFAOYSA-N 1 1 296.801 5.557 50 0 CKAAMO Cc1ccc2c(C)cc(NCc3ccc(Cl)cc3)[nH+]c2c1 ZINC000006600091 170218073 /nfs/dbraw/zinc/21/80/73/170218073.db2.gz ATWMYFLVZJOFIA-UHFFFAOYSA-N 1 1 296.801 5.117 50 0 CKAAMO CC(C)[N@@H+](Cc1csc2c1CCCC2)Cc1ccccc1 ZINC000006895107 567002334 /nfs/dbraw/zinc/00/23/34/567002334.db2.gz DBUDILGCZUHXSE-UHFFFAOYSA-N 1 1 299.483 5.038 50 0 CKAAMO C[C@H]([NH2+]Cc1ccc([C@H]2C[C@H]2C)o1)c1cc2ccccc2o1 ZINC000028309498 567953059 /nfs/dbraw/zinc/95/30/59/567953059.db2.gz JYUFZTSULHYLKP-WWGRRREGSA-N 1 1 295.382 5.000 50 0 CKAAMO C[C@H]([NH2+]Cc1ccc([C@H]2C[C@@H]2C)o1)c1cc2ccccc2o1 ZINC000028309502 567953026 /nfs/dbraw/zinc/95/30/26/567953026.db2.gz JYUFZTSULHYLKP-XEZPLFJOSA-N 1 1 295.382 5.000 50 0 CKAAMO C[C@H]([NH2+]Cc1ccc([C@@H]2C[C@H]2C)o1)c1cc2ccccc2o1 ZINC000028309506 567953044 /nfs/dbraw/zinc/95/30/44/567953044.db2.gz JYUFZTSULHYLKP-DVOMOZLQSA-N 1 1 295.382 5.000 50 0 CKAAMO C[C@H]([NH2+]Cc1ccc([C@@H]2C[C@@H]2C)o1)c1cc2ccccc2o1 ZINC000028309510 567953064 /nfs/dbraw/zinc/95/30/64/567953064.db2.gz JYUFZTSULHYLKP-HEHGZKQESA-N 1 1 295.382 5.000 50 0 CKAAMO CCCC[C@@H](CC)C[N@H+](C)C[C@@H](CC)CCCC ZINC000032192542 567886096 /nfs/dbraw/zinc/88/60/96/567886096.db2.gz VPCAZZICACQNKZ-CALCHBBNSA-N 1 1 255.490 5.351 50 0 CKAAMO Cc1ccc(C[N@H+]2CCCCC[C@@H]2c2cccs2)cc1C ZINC000033087050 567886364 /nfs/dbraw/zinc/88/63/64/567886364.db2.gz PQNDRDCYNCEXGC-GOSISDBHSA-N 1 1 299.483 5.482 50 0 CKAAMO Cc1ccc(C[N@H+]2CCCCC[C@H]2c2cccs2)cc1C ZINC000033087051 567886509 /nfs/dbraw/zinc/88/65/09/567886509.db2.gz PQNDRDCYNCEXGC-SFHVURJKSA-N 1 1 299.483 5.482 50 0 CKAAMO Cc1ccc(C[N@H+]2CCCCC[C@@H]2c2cccs2)s1 ZINC000033087056 567886349 /nfs/dbraw/zinc/88/63/49/567886349.db2.gz LQRYGMCWMIFWDC-OAHLLOKOSA-N 1 1 291.485 5.235 50 0 CKAAMO Cc1ccc(C[N@H+]2CCCCC[C@H]2c2cccs2)s1 ZINC000033087057 567886367 /nfs/dbraw/zinc/88/63/67/567886367.db2.gz LQRYGMCWMIFWDC-HNNXBMFYSA-N 1 1 291.485 5.235 50 0 CKAAMO Cc1ccc(C[N@H+]2CCCCC[C@@H]2c2cccs2)c(C)c1 ZINC000033087060 567886226 /nfs/dbraw/zinc/88/62/26/567886226.db2.gz UIGPHDUODPLLCZ-GOSISDBHSA-N 1 1 299.483 5.482 50 0 CKAAMO Cc1ccc(C[N@H+]2CCCCC[C@H]2c2cccs2)c(C)c1 ZINC000033087061 567886440 /nfs/dbraw/zinc/88/64/40/567886440.db2.gz UIGPHDUODPLLCZ-SFHVURJKSA-N 1 1 299.483 5.482 50 0 CKAAMO Fc1cccc(C[N@H+]2CCCCC[C@@H]2c2cccs2)c1 ZINC000033087070 567886341 /nfs/dbraw/zinc/88/63/41/567886341.db2.gz BZBLTBILDCJBFC-MRXNPFEDSA-N 1 1 289.419 5.005 50 0 CKAAMO Fc1cccc(C[N@H+]2CCCCC[C@H]2c2cccs2)c1 ZINC000033087071 567886201 /nfs/dbraw/zinc/88/62/01/567886201.db2.gz BZBLTBILDCJBFC-INIZCTEOSA-N 1 1 289.419 5.005 50 0 CKAAMO Cc1cccc(C[N@H+]2CCCCC[C@@H]2c2cccs2)c1 ZINC000033087156 567886531 /nfs/dbraw/zinc/88/65/31/567886531.db2.gz MSHJEUINROBTBG-QGZVFWFLSA-N 1 1 285.456 5.174 50 0 CKAAMO Cc1cccc(C[N@H+]2CCCCC[C@H]2c2cccs2)c1 ZINC000033087157 567886522 /nfs/dbraw/zinc/88/65/22/567886522.db2.gz MSHJEUINROBTBG-KRWDZBQOSA-N 1 1 285.456 5.174 50 0 CKAAMO Cc1ccc([C@H]2CCCCC[N@H+]2Cc2cccc(C)c2)s1 ZINC000033087158 567886209 /nfs/dbraw/zinc/88/62/09/567886209.db2.gz GCWYIWLJVSAOKD-GOSISDBHSA-N 1 1 299.483 5.482 50 0 CKAAMO Cc1ccc([C@@H]2CCCCC[N@H+]2Cc2cccc(C)c2)s1 ZINC000033087159 567886334 /nfs/dbraw/zinc/88/63/34/567886334.db2.gz GCWYIWLJVSAOKD-SFHVURJKSA-N 1 1 299.483 5.482 50 0 CKAAMO Cc1ccsc1C[N@H+]1CCCCC[C@@H]1c1cccs1 ZINC000033087250 567886512 /nfs/dbraw/zinc/88/65/12/567886512.db2.gz RJDXTIIJWMINNA-CQSZACIVSA-N 1 1 291.485 5.235 50 0 CKAAMO Cc1ccsc1C[N@H+]1CCCCC[C@H]1c1cccs1 ZINC000033087251 171770487 /nfs/dbraw/zinc/77/04/87/171770487.db2.gz RJDXTIIJWMINNA-AWEZNQCLSA-N 1 1 291.485 5.235 50 0 CKAAMO Fc1ccccc1C[N@H+]1CCCCC[C@@H]1c1cccs1 ZINC000033087272 567886442 /nfs/dbraw/zinc/88/64/42/567886442.db2.gz KDFURRHKRDQQAL-MRXNPFEDSA-N 1 1 289.419 5.005 50 0 CKAAMO Fc1ccccc1C[N@H+]1CCCCC[C@H]1c1cccs1 ZINC000033087273 567886214 /nfs/dbraw/zinc/88/62/14/567886214.db2.gz KDFURRHKRDQQAL-INIZCTEOSA-N 1 1 289.419 5.005 50 0 CKAAMO CCc1ccc(C[N@H+]2CCCCC[C@@H]2c2cccs2)cc1 ZINC000033087276 567886606 /nfs/dbraw/zinc/88/66/06/567886606.db2.gz AKDVLIQYMKYUTQ-GOSISDBHSA-N 1 1 299.483 5.428 50 0 CKAAMO CCc1ccc(C[N@H+]2CCCCC[C@H]2c2cccs2)cc1 ZINC000033087277 567886669 /nfs/dbraw/zinc/88/66/69/567886669.db2.gz AKDVLIQYMKYUTQ-SFHVURJKSA-N 1 1 299.483 5.428 50 0 CKAAMO Fc1ccc(C[N@H+]2CCCCC[C@@H]2c2cccs2)cc1 ZINC000033087290 567886813 /nfs/dbraw/zinc/88/68/13/567886813.db2.gz BBWQJNQIGAWRAK-MRXNPFEDSA-N 1 1 289.419 5.005 50 0 CKAAMO Fc1ccc(C[N@H+]2CCCCC[C@H]2c2cccs2)cc1 ZINC000033087291 567886674 /nfs/dbraw/zinc/88/66/74/567886674.db2.gz BBWQJNQIGAWRAK-INIZCTEOSA-N 1 1 289.419 5.005 50 0 CKAAMO Cc1ccc(C[N@H+]2CCCCC[C@@H]2c2cccs2)cc1 ZINC000033087316 567886804 /nfs/dbraw/zinc/88/68/04/567886804.db2.gz PMUOZLFKDIGYKD-QGZVFWFLSA-N 1 1 285.456 5.174 50 0 CKAAMO Cc1ccc(C[N@H+]2CCCCC[C@H]2c2cccs2)cc1 ZINC000033087317 567886652 /nfs/dbraw/zinc/88/66/52/567886652.db2.gz PMUOZLFKDIGYKD-KRWDZBQOSA-N 1 1 285.456 5.174 50 0 CKAAMO C1CCC(P(C2CCCCC2)[NH+]2CCCCC2)CC1 ZINC000086012815 567091389 /nfs/dbraw/zinc/09/13/89/567091389.db2.gz UUNJWIUTNSWRAG-UHFFFAOYSA-N 1 1 281.424 5.535 50 0 CKAAMO