smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)c1[nH+]c2ccccc2n1Cc1ccc(C(C)C)cc1 ZINC000006307470 170189676 /nfs/dbraw/zinc/18/96/76/170189676.db2.gz MIKFPKDMVKXKDI-UHFFFAOYSA-N 1 2 292.426 5.331 10 0 CKAELO CCCCn1c2ccccc2[nH+]c1Nc1ccccc1Cl ZINC000006856802 170250078 /nfs/dbraw/zinc/25/00/78/170250078.db2.gz GTDLVBMIAWUNMH-UHFFFAOYSA-N 1 2 299.805 5.233 10 0 CKAELO COc1ccc([NH2+][C@@H]2C[C@@H](C)CC[C@@H]2C(C)C)cc1Cl ZINC000020556065 171249918 /nfs/dbraw/zinc/24/99/18/171249918.db2.gz MFDPZRAMAGYADO-JGGQBBKZSA-N 1 2 295.854 5.221 10 0 CKAELO COc1ccc([NH2+][C@H]2C[C@@H](C)CC[C@@H]2C(C)C)cc1Cl ZINC000020556067 171249958 /nfs/dbraw/zinc/24/99/58/171249958.db2.gz MFDPZRAMAGYADO-BJJXKVORSA-N 1 2 295.854 5.221 10 0 CKAELO COc1ccc([NH2+][C@@H]2C[C@H](C)CC[C@@H]2C(C)C)cc1Cl ZINC000020556069 171249982 /nfs/dbraw/zinc/24/99/82/171249982.db2.gz MFDPZRAMAGYADO-XNRPHZJLSA-N 1 2 295.854 5.221 10 0 CKAELO COc1ccc([NH2+][C@H]2C[C@H](C)CC[C@@H]2C(C)C)cc1Cl ZINC000020556071 171249844 /nfs/dbraw/zinc/24/98/44/171249844.db2.gz MFDPZRAMAGYADO-XPKDYRNWSA-N 1 2 295.854 5.221 10 0 CKAELO CCOc1ccc([NH2+]C2CCC(C(C)(C)C)CC2)cc1 ZINC000021510668 171310109 /nfs/dbraw/zinc/31/01/09/171310109.db2.gz VJEJTTJJYGDLLX-UHFFFAOYSA-N 1 2 275.436 5.102 10 0 CKAELO Cc1cc(C)c(Cn2c3ccccc3[nH+]c2C(C)C)c(C)c1 ZINC000040231221 174209883 /nfs/dbraw/zinc/20/98/83/174209883.db2.gz YHZNUKQZTBBUNU-UHFFFAOYSA-N 1 2 292.426 5.133 10 0 CKAELO Cc1ccc(Nc2cc[nH+]c3c(C)c(Cl)ccc23)cc1 ZINC000040358914 174246195 /nfs/dbraw/zinc/24/61/95/174246195.db2.gz FKGQFKFBMASNIN-UHFFFAOYSA-N 1 2 282.774 5.249 10 0 CKAELO Cc1ccccc1Nc1cc[nH+]c2c(C)c(Cl)ccc12 ZINC000040358930 174246267 /nfs/dbraw/zinc/24/62/67/174246267.db2.gz IDBWBXMKFNBSDU-UHFFFAOYSA-N 1 2 282.774 5.249 10 0 CKAELO Cc1cccc(Nc2cc[nH+]c3c(C)c(Cl)ccc23)c1 ZINC000040358942 174246158 /nfs/dbraw/zinc/24/61/58/174246158.db2.gz YNDCVANYGOVXQM-UHFFFAOYSA-N 1 2 282.774 5.249 10 0 CKAELO Cc1cc(C)cc(Nc2cc[nH+]c3c(C)c(Cl)ccc23)c1 ZINC000040358944 174246115 /nfs/dbraw/zinc/24/61/15/174246115.db2.gz WXVZJBDBAMGEEU-UHFFFAOYSA-N 1 2 296.801 5.557 10 0 CKAELO Cc1c(Cl)ccc2c(Nc3ccccc3F)cc[nH+]c12 ZINC000040358952 174246272 /nfs/dbraw/zinc/24/62/72/174246272.db2.gz UJKXEAGVNAOLTK-UHFFFAOYSA-N 1 2 286.737 5.079 10 0 CKAELO Cc1c(Cl)ccc2c(Nc3ccc(F)cc3)cc[nH+]c12 ZINC000040358956 174246131 /nfs/dbraw/zinc/24/61/31/174246131.db2.gz ZUXKCUMQWFNMNF-UHFFFAOYSA-N 1 2 286.737 5.079 10 0 CKAELO CCc1ccccc1Nc1cc[nH+]c2c(C)c(Cl)ccc12 ZINC000040358960 174246210 /nfs/dbraw/zinc/24/62/10/174246210.db2.gz FDYRWSNPFCBSIH-UHFFFAOYSA-N 1 2 296.801 5.503 10 0 CKAELO Cc1cccc(Nc2cc[nH+]c3c(C)c(Cl)ccc23)c1C ZINC000040358962 174246280 /nfs/dbraw/zinc/24/62/80/174246280.db2.gz GWMIKBZLOIMNLS-UHFFFAOYSA-N 1 2 296.801 5.557 10 0 CKAELO Cc1ccc(Nc2cc[nH+]c3c(C)c(Cl)ccc23)c(C)c1 ZINC000040358968 174246241 /nfs/dbraw/zinc/24/62/41/174246241.db2.gz SYPILSQZNRVBHV-UHFFFAOYSA-N 1 2 296.801 5.557 10 0 CKAELO CSc1ccc(Nc2cc(C)c3ccccc3[nH+]2)cc1 ZINC000040400830 174253454 /nfs/dbraw/zinc/25/34/54/174253454.db2.gz NKNZCSIIANPLFD-UHFFFAOYSA-N 1 2 280.396 5.009 10 0 CKAELO Cc1cc(Nc2ccc(C(C)(C)C)cc2)[nH+]c2ccccc12 ZINC000040400832 174253439 /nfs/dbraw/zinc/25/34/39/174253439.db2.gz CDXDEAJNMMQCOQ-UHFFFAOYSA-N 1 2 290.410 5.584 10 0 CKAELO CCCn1c2cc(Cl)ccc2[nH+]c1C1CCCCC1 ZINC000040417527 174256181 /nfs/dbraw/zinc/25/61/81/174256181.db2.gz YYOXMNALPPRDDH-UHFFFAOYSA-N 1 2 276.811 5.147 10 0 CKAELO CC(C)Cn1c2cc(Cl)ccc2[nH+]c1C1CCCCC1 ZINC000040417684 174256136 /nfs/dbraw/zinc/25/61/36/174256136.db2.gz WBZMDYAHUUSDRM-UHFFFAOYSA-N 1 2 290.838 5.393 10 0 CKAELO CCCCCC[NH2+]c1ccc(OCc2ccccc2)cc1 ZINC000041579072 174570253 /nfs/dbraw/zinc/57/02/53/174570253.db2.gz UDOSTTZRCOWCIQ-UHFFFAOYSA-N 1 2 283.415 5.258 10 0 CKAELO C[C@@H](Nc1ccc2ccccc2[nH+]1)c1ccc(Cl)cc1 ZINC000042267955 328763672 /nfs/dbraw/zinc/76/36/72/328763672.db2.gz CXNCWAWYXWIIBM-GFCCVEGCSA-N 1 2 282.774 5.061 10 0 CKAELO C[C@@H](Nc1ccc2ccccc2[nH+]1)c1ccc(Cl)s1 ZINC000042373710 328767137 /nfs/dbraw/zinc/76/71/37/328767137.db2.gz RQDFHTMRADVUHH-SNVBAGLBSA-N 1 2 288.803 5.123 10 0 CKAELO CCCCc1ccc(Nc2cc(C)c3ccccc3[nH+]2)cc1 ZINC000045919782 521285924 /nfs/dbraw/zinc/28/59/24/521285924.db2.gz JMPINNOJOKIYNP-UHFFFAOYSA-N 1 2 290.410 5.629 10 0 CKAELO Cc1cc(C)c2[nH+]c(Nc3cccc(Cl)c3)cc(C)c2c1 ZINC000045919790 175386156 /nfs/dbraw/zinc/38/61/56/175386156.db2.gz FUWZXDMDBIDIPR-UHFFFAOYSA-N 1 2 296.801 5.557 10 0 CKAELO Cc1cc(C)c2[nH+]c(Nc3ccc(Cl)cc3)cc(C)c2c1 ZINC000045919792 175386213 /nfs/dbraw/zinc/38/62/13/175386213.db2.gz BBSMCNORCFLYRB-UHFFFAOYSA-N 1 2 296.801 5.557 10 0 CKAELO CCCCC1CCC(c2[nH]c3cc(F)c(F)cc3[nH+]2)CC1 ZINC000057798051 519921338 /nfs/dbraw/zinc/92/13/38/519921338.db2.gz DWPRHQTVKPSLRA-UHFFFAOYSA-N 1 2 292.373 5.305 10 0 CKAELO Cc1cc[nH+]cc1N[C@@H](C)c1cc(F)c(Cl)cc1Cl ZINC000071413783 176159354 /nfs/dbraw/zinc/15/93/54/176159354.db2.gz AOCWMUCOSUMGOX-VIFPVBQESA-N 1 2 299.176 5.009 10 0 CKAELO Cc1cc[nH+]cc1N[C@H](C)c1cc(F)c(Cl)cc1Cl ZINC000071413784 176159014 /nfs/dbraw/zinc/15/90/14/176159014.db2.gz AOCWMUCOSUMGOX-SECBINFHSA-N 1 2 299.176 5.009 10 0 CKAELO CCCc1c(CC)[nH+]c2ccc(C(F)(F)F)cc2c1CC ZINC000536952412 330382609 /nfs/dbraw/zinc/38/26/09/330382609.db2.gz CTGXGYYJMLEMNJ-UHFFFAOYSA-N 1 2 295.348 5.331 10 0 CKAELO CCCc1c(C)[nH+]c2ccc(C(F)(F)F)cc2c1CC ZINC000536953599 330382785 /nfs/dbraw/zinc/38/27/85/330382785.db2.gz MXGGVDBHLXDYBZ-UHFFFAOYSA-N 1 2 281.321 5.077 10 0 CKAELO CC(C)n1c[nH+]cc1-c1cc(Cl)c(Cl)cc1Cl ZINC000725244993 567908183 /nfs/dbraw/zinc/90/81/83/567908183.db2.gz CNQQTNRZYWZEEY-UHFFFAOYSA-N 1 2 289.593 5.091 10 0 CKAELO