smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc(-c2[nH+]c3c(C)cccn3c2Nc2ccc(C(C)C)cc2)o1 ZINC000000201165 563988371 /nfs/dbraw/zinc/98/83/71/563988371.db2.gz MGLKUDCULKJUGL-UHFFFAOYSA-N 1 2 345.446 6.078 50 10 EKCALO Cc1ccc(-c2[nH+]c3c(C)cccn3c2Nc2c(C)cccc2C)o1 ZINC000000201167 563988384 /nfs/dbraw/zinc/98/83/84/563988384.db2.gz QLNBKQCMJMOFHP-UHFFFAOYSA-N 1 2 331.419 5.572 50 10 EKCALO Cc1cccn2c(Nc3ccc(C(C)C)cc3)c(-c3ccco3)[nH+]c12 ZINC000000201176 563988392 /nfs/dbraw/zinc/98/83/92/563988392.db2.gz ILNSTGZEWOMVBC-UHFFFAOYSA-N 1 2 331.419 5.770 50 10 EKCALO Cc1ccc(-c2[nH+]c3ccc(Cl)cn3c2Nc2ccccc2C)o1 ZINC000000201202 563997692 /nfs/dbraw/zinc/99/76/92/563997692.db2.gz FQKUUMUHACXDAS-UHFFFAOYSA-N 1 2 337.810 5.608 50 10 EKCALO Cc1ccc(-c2[nH+]c3ccc(Cl)cn3c2Nc2ccc(C)cc2)o1 ZINC000000201203 563988364 /nfs/dbraw/zinc/98/83/64/563988364.db2.gz OUGYLEJNBJDYKH-UHFFFAOYSA-N 1 2 337.810 5.608 50 10 EKCALO Cc1ccc(-c2[nH+]c3ccc(Cl)cn3c2Nc2ccc(F)cc2)o1 ZINC000000201205 563997672 /nfs/dbraw/zinc/99/76/72/563997672.db2.gz PMOLGDINPGZZAT-UHFFFAOYSA-N 1 2 341.773 5.439 50 10 EKCALO Cc1cccc(C)c1Nc1c(-c2ccco2)[nH+]c2ccc(Cl)cn21 ZINC000000201210 563988362 /nfs/dbraw/zinc/98/83/62/563988362.db2.gz VAKCYIHDVFJHOL-UHFFFAOYSA-N 1 2 337.810 5.608 50 10 EKCALO Cc1ccc(-n2c[nH+]c3cc(NCc4ccc(Cl)cc4)ccc32)cc1 ZINC000000233944 563989032 /nfs/dbraw/zinc/98/90/32/563989032.db2.gz GLNSAOTWGWQURG-UHFFFAOYSA-N 1 2 347.849 5.599 50 10 EKCALO Cc1cccc2[nH+]c(-c3ccco3)c(Nc3ccc(C(C)C)cc3)n21 ZINC000000426765 563998567 /nfs/dbraw/zinc/99/85/67/563998567.db2.gz ZSDHZVBTWUAUDV-UHFFFAOYSA-N 1 2 331.419 5.770 50 10 EKCALO Cc1ccc(-c2[nH+]c3cccc(C)n3c2Nc2ccc(C(C)C)cc2)o1 ZINC000000426766 563998561 /nfs/dbraw/zinc/99/85/61/563998561.db2.gz ALYBYGQBLCYLIU-UHFFFAOYSA-N 1 2 345.446 6.078 50 10 EKCALO Cc1ccc2[nH+]c(-c3ccco3)c(Nc3ccc(C(C)C)cc3)n2c1 ZINC000000426773 563998574 /nfs/dbraw/zinc/99/85/74/563998574.db2.gz BXEINGLXUVJFPU-UHFFFAOYSA-N 1 2 331.419 5.770 50 10 EKCALO Cc1ccc(-c2[nH+]c3ccc(C)cn3c2Nc2ccc(C(C)C)cc2)o1 ZINC000000426774 563998581 /nfs/dbraw/zinc/99/85/81/563998581.db2.gz OCIOLJFQSRUPKF-UHFFFAOYSA-N 1 2 345.446 6.078 50 10 EKCALO Cc1ccn2c(c1)[nH+]c(-c1ccco1)c2Nc1ccc(C(C)C)cc1 ZINC000000426782 563998635 /nfs/dbraw/zinc/99/86/35/563998635.db2.gz YFBUZBVAYIQSSD-UHFFFAOYSA-N 1 2 331.419 5.770 50 10 EKCALO Cc1ccc(-c2[nH+]c3cc(C)ccn3c2Nc2ccc(C(C)C)cc2)o1 ZINC000000426783 563998605 /nfs/dbraw/zinc/99/86/05/563998605.db2.gz UIXJANKTUCEIJV-UHFFFAOYSA-N 1 2 345.446 6.078 50 10 EKCALO Cc1ccc(-c2[nH+]c3ccc(C)cn3c2Nc2ccc(Cl)cc2)o1 ZINC000000426800 563998631 /nfs/dbraw/zinc/99/86/31/563998631.db2.gz UFTBXTUKAKCNAF-UHFFFAOYSA-N 1 2 337.810 5.608 50 10 EKCALO CC(C)c1ccc(CNc2ccc3c(c2)[nH+]cn3-c2ccccc2)cc1 ZINC000000509450 564019928 /nfs/dbraw/zinc/01/99/28/564019928.db2.gz VUMCQDKYQCFZLL-UHFFFAOYSA-N 1 2 341.458 5.761 50 10 EKCALO CCOc1ccc(CNc2ccc3c(c2)[nH+]cn3-c2ccccc2)cc1 ZINC000000510252 209640191 /nfs/dbraw/zinc/64/01/91/209640191.db2.gz GEVNBPJZXLXWIE-UHFFFAOYSA-N 1 2 343.430 5.036 50 10 EKCALO Fc1ccc(-c2[nH]c(C3CCCCC3)[nH+]c2-c2ccc(F)cc2)cc1 ZINC000000548874 564022901 /nfs/dbraw/zinc/02/29/01/564022901.db2.gz UWIQWVBSRZOAEC-UHFFFAOYSA-N 1 2 338.401 6.070 50 10 EKCALO CC(C)n1c2ccccc2[nH+]c1NCc1c(O)ccc2ccccc21 ZINC000000554304 564023063 /nfs/dbraw/zinc/02/30/63/564023063.db2.gz NWDDDNJZUJVTMY-UHFFFAOYSA-N 1 2 331.419 5.088 50 10 EKCALO CCCC[NH+](CCCC)c1ccc(/C=C2\C=Cc3ccccc32)cc1 ZINC000001627413 563397824 /nfs/dbraw/zinc/39/78/24/563397824.db2.gz FDZIYCHATWJZCH-ZBJSNUHESA-N 1 2 331.503 6.661 50 10 EKCALO CCCCn1c2ccccc2[nH+]c1NCc1c(O)ccc2ccccc21 ZINC000001800647 563412856 /nfs/dbraw/zinc/41/28/56/563412856.db2.gz YBALEEFSKIWPDZ-UHFFFAOYSA-N 1 2 345.446 5.307 50 10 EKCALO CCCCn1c2ccccc2[nH+]c1N[C@@H](C)c1cc(Cl)ccc1O ZINC000001904735 563415875 /nfs/dbraw/zinc/41/58/75/563415875.db2.gz REVFJSSWVJIHOH-ZDUSSCGKSA-N 1 2 343.858 5.369 50 10 EKCALO CCCCn1c2ccccc2[nH+]c1N[C@H](C)c1cc(Cl)ccc1O ZINC000001904742 563415884 /nfs/dbraw/zinc/41/58/84/563415884.db2.gz REVFJSSWVJIHOH-CYBMUJFWSA-N 1 2 343.858 5.369 50 10 EKCALO CCN(CC)c1ccc(CNc2[nH+]c3ccccc3n2C(C)C)cc1 ZINC000002478055 564149730 /nfs/dbraw/zinc/14/97/30/564149730.db2.gz OIPUPAUENHDVRT-UHFFFAOYSA-N 1 2 336.483 5.076 50 10 EKCALO c1cc2c(-c3ccccc3)[nH+]n(-c3ccccc3)c(-c3ccccc3)c-2c1 ZINC000003029339 564154499 /nfs/dbraw/zinc/15/44/99/564154499.db2.gz VTYCBHZYQUCNBA-UHFFFAOYSA-N 1 2 346.433 6.311 50 10 EKCALO Fc1ccc(Nc2c(-c3ccco3)[nH+]c3ccc(Cl)cn32)cc1 ZINC000003906268 564060371 /nfs/dbraw/zinc/06/03/71/564060371.db2.gz RSZIUOPQGGZASN-UHFFFAOYSA-N 1 2 327.746 5.130 50 10 EKCALO Clc1ccc(CNc2ccc3c(c2)[nH+]cn3-c2ccccc2)cc1 ZINC000004663086 210240123 /nfs/dbraw/zinc/24/01/23/210240123.db2.gz KBBHSWSFYFVUID-UHFFFAOYSA-N 1 2 333.822 5.291 50 10 EKCALO Cc1ccc(C)n1-c1ccc(-c2c3ccccc3[nH+]c3ccccc32)cc1 ZINC000004773070 564128984 /nfs/dbraw/zinc/12/89/84/564128984.db2.gz ZTLNCXTYKDBTCG-UHFFFAOYSA-N 1 2 348.449 6.463 50 10 EKCALO CN(C)c1ccc(/C=C/C2=[NH+]c3ccccc3SC(C)(C)C2)cc1 ZINC000004863877 210304682 /nfs/dbraw/zinc/30/46/82/210304682.db2.gz ABGYGXMEJHKGNO-FMIVXFBMSA-N 1 2 336.504 5.813 50 10 EKCALO CCCCCn1c2ccccc2[nH+]c1NCc1cc(Cl)ccc1O ZINC000013536722 563700434 /nfs/dbraw/zinc/70/04/34/563700434.db2.gz CNSKAHYZQSZQMY-UHFFFAOYSA-N 1 2 343.858 5.198 50 10 EKCALO CCC[NH+](CCC)c1ccc(/C=C\c2ccnc3ccccc23)cc1 ZINC000017161641 564116567 /nfs/dbraw/zinc/11/65/67/564116567.db2.gz KRFJOKOQTQWRKH-XFXZXTDPSA-N 1 2 330.475 6.032 50 10 EKCALO CCCC[NH+](CCCC)c1ccc(/C=C2/C=Cc3ccccc32)cc1 ZINC000017354168 564011744 /nfs/dbraw/zinc/01/17/44/564011744.db2.gz FDZIYCHATWJZCH-QOCHGBHMSA-N 1 2 331.503 6.661 50 10 EKCALO CCCC[N@@H+](Cc1ccccc1)Cc1cc(Cl)cc(Cl)c1O ZINC000019632926 212053383 /nfs/dbraw/zinc/05/33/83/212053383.db2.gz OUZSAKCDIKFJFB-UHFFFAOYSA-N 1 2 338.278 5.501 50 10 EKCALO CCCC[N@H+](Cc1ccccc1)Cc1cc(Cl)cc(Cl)c1O ZINC000019632926 212053381 /nfs/dbraw/zinc/05/33/81/212053381.db2.gz OUZSAKCDIKFJFB-UHFFFAOYSA-N 1 2 338.278 5.501 50 10 EKCALO Cc1ccc(-c2[nH+]c3cccc(C)n3c2Nc2cccc(Cl)c2)o1 ZINC000035616129 213042652 /nfs/dbraw/zinc/04/26/52/213042652.db2.gz JZWSKMWKXFIGTC-UHFFFAOYSA-N 1 2 337.810 5.608 50 10 EKCALO Clc1cccc(Nc2c(-c3ccco3)[nH+]c3ccc(Cl)cn32)c1 ZINC000035616172 213042881 /nfs/dbraw/zinc/04/28/81/213042881.db2.gz CNCADUHLHMDHLA-UHFFFAOYSA-N 1 2 344.201 5.645 50 10 EKCALO Cc1ccc(-c2[nH+]c3cc(C)ccn3c2Nc2cccc(Cl)c2)o1 ZINC000035616218 213042684 /nfs/dbraw/zinc/04/26/84/213042684.db2.gz DYIDGCYYJKPCMS-UHFFFAOYSA-N 1 2 337.810 5.608 50 10 EKCALO Cc1ccc(-c2[nH+]c3ccc(C)cn3c2Nc2cccc(Cl)c2)o1 ZINC000035616230 564129196 /nfs/dbraw/zinc/12/91/96/564129196.db2.gz BNZJERMPJUOKHO-UHFFFAOYSA-N 1 2 337.810 5.608 50 10 EKCALO CCC[NH+](CCC)c1ccc(/C=C/c2ccnc3ccccc23)cc1 ZINC000037868633 202048401 /nfs/dbraw/zinc/04/84/01/202048401.db2.gz KRFJOKOQTQWRKH-FMIVXFBMSA-N 1 2 330.475 6.032 50 10 EKCALO CC[NH+](CC)c1cc(C)c(/C=C/c2ccnc3ccccc23)cc1C ZINC000072135112 203166406 /nfs/dbraw/zinc/16/64/06/203166406.db2.gz SSKCQNLJLCJBFW-VAWYXSNFSA-N 1 2 330.475 5.868 50 10 EKCALO C[C@@H](CCc1ccc2c(c1)c(N)c1ccccc1[n+]2O)CC(C)(C)C ZINC000095918030 563977738 /nfs/dbraw/zinc/97/77/38/563977738.db2.gz UJCYQEICSATQMS-HNNXBMFYSA-N 1 2 336.479 5.214 50 10 EKCALO C[C@H](CCc1ccc2c(c1)c(N)c1ccccc1[n+]2O)CC(C)(C)C ZINC000095918031 563977746 /nfs/dbraw/zinc/97/77/46/563977746.db2.gz UJCYQEICSATQMS-OAHLLOKOSA-N 1 2 336.479 5.214 50 10 EKCALO CC[NH+](CC)c1cc(C)c(/C=C\c2ccnc3ccccc23)cc1C ZINC000211168802 564056064 /nfs/dbraw/zinc/05/60/64/564056064.db2.gz SSKCQNLJLCJBFW-QXMHVHEDSA-N 1 2 330.475 5.868 50 10 EKCALO O=C(Nc1ccc(N=Nc2ccccc2)cc1)c1ccc2[nH+]ccn2c1 ZINC000245316731 564169033 /nfs/dbraw/zinc/16/90/33/564169033.db2.gz KKWMCCFOEOZDRJ-UHFFFAOYSA-N 1 2 341.374 5.002 50 10 EKCALO