smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC[NH+]1CCN(C(=O)C(C#N)=c2sc(=Cc3ccc(OCc4ccc(C(=O)OC)cc4)cc3)c(=O)n2CCN2CCOCC2)CC1 ZINC000514295410 1066234898 /nfs/dbraw/zinc/23/48/98/1066234898.db2.gz AZHDETORXYYPTJ-UHFFFAOYSA-N 1 1 645.782 1.275 20 30 KDEDMO CC[NH+]1CCN(C(=O)C(C#N)=c2sc(=Cc3ccc(OC)c(OCc4ccccc4)c3)c(=O)n2CCN2CCOCC2)CC1 ZINC000514295982 1066232322 /nfs/dbraw/zinc/23/23/22/1066232322.db2.gz DOKSGBWGUQTCGP-UHFFFAOYSA-N 1 1 617.772 1.497 20 30 KDEDMO CC[NH+]1CCN(C(=O)C(C#N)=c2sc(=Cc3cc(OC)c(OC)c(OC)c3)c(=O)n2CC(C)C)CC1 ZINC000514296032 1066232636 /nfs/dbraw/zinc/23/26/36/1066232636.db2.gz FGIBFLCWQPFRIJ-UHFFFAOYSA-N 1 1 514.648 1.259 20 30 KDEDMO CC[NH+]1CCN(C(=O)C(C#N)=c2sc(=Cc3ccc(OCc4ccccc4)cc3)c(=O)n2CCN2CCOCC2)CC1 ZINC000514296076 1066231811 /nfs/dbraw/zinc/23/18/11/1066231811.db2.gz FZCVRGWHKZKBQE-UHFFFAOYSA-N 1 1 587.746 1.488 20 30 KDEDMO CC[NH+]1CCN(C(=O)C(C#N)=c2sc(=Cc3ccc(-c4cccc([N+](=O)[O-])c4)o3)c(=O)n2C[C@H]2CCCO2)CC1 ZINC000514296124 1066232584 /nfs/dbraw/zinc/23/25/84/1066232584.db2.gz GJSOTIXUFBHTLZ-JOCHJYFZSA-N 1 1 563.636 1.924 20 30 KDEDMO CC[NH+]1CCN(C(=O)C(C#N)=c2sc(=Cc3ccc(-c4cccc([N+](=O)[O-])c4)o3)c(=O)n2C[C@@H]2CCCO2)CC1 ZINC000514296127 1066232455 /nfs/dbraw/zinc/23/24/55/1066232455.db2.gz GJSOTIXUFBHTLZ-QFIPXVFZSA-N 1 1 563.636 1.924 20 30 KDEDMO CCOCCCn1c(=O)c(=Cc2ccccc2Br)sc1=C(C#N)C(=O)N1CC[NH+](CC)CC1 ZINC000514296748 1066238168 /nfs/dbraw/zinc/23/81/68/1066238168.db2.gz KOIHILMXGCIPCF-UHFFFAOYSA-N 1 1 533.492 1.766 20 30 KDEDMO CC[NH+]1CCN(C(=O)C(C#N)=c2sc(=Cc3ccc(OC(F)F)c(OC)c3)c(=O)n2C[C@H]2CCCO2)CC1 ZINC000514296813 1066237614 /nfs/dbraw/zinc/23/76/14/1066237614.db2.gz KTOYWOJIUFXSFC-GOSISDBHSA-N 1 1 548.612 1.366 20 30 KDEDMO CC[NH+]1CCN(C(=O)C(C#N)=c2sc(=Cc3ccc(OC(F)F)c(OC)c3)c(=O)n2C[C@@H]2CCCO2)CC1 ZINC000514296821 1066237648 /nfs/dbraw/zinc/23/76/48/1066237648.db2.gz KTOYWOJIUFXSFC-SFHVURJKSA-N 1 1 548.612 1.366 20 30 KDEDMO CCOCCCn1c(=O)c(=Cc2ccc(OC)c(OC)c2OC)sc1=C(C#N)C(=O)N1CC[NH+](CC)CC1 ZINC000514297191 1066235605 /nfs/dbraw/zinc/23/56/05/1066235605.db2.gz OMTGOGXUQXEVPM-UHFFFAOYSA-N 1 1 544.674 1.029 20 30 KDEDMO CC[NH+]1CCN(C(=O)C(C#N)=c2sc(=Cc3cc(Br)ccc3OC)c(=O)n2C[C@@H]2CCCO2)CC1 ZINC000514297603 1066244260 /nfs/dbraw/zinc/24/42/60/1066244260.db2.gz PVAALFANBLNZAH-IBGZPJMESA-N 1 1 561.502 1.527 20 30 KDEDMO CC[NH+]1CCN(C(=O)C(C#N)=c2sc(=Cc3cc(Br)ccc3OC)c(=O)n2C[C@H]2CCCO2)CC1 ZINC000514297604 1066244311 /nfs/dbraw/zinc/24/43/11/1066244311.db2.gz PVAALFANBLNZAH-LJQANCHMSA-N 1 1 561.502 1.527 20 30 KDEDMO CC[NH+]1CCN(C(=O)C(C#N)=c2sc(=Cc3cccc(NC(=O)c4ccc(OC)cc4)c3)c(=O)n2CCN2CCOCC2)CC1 ZINC000514298257 1066242347 /nfs/dbraw/zinc/24/23/47/1066242347.db2.gz YEYGPXINUHVBSD-UHFFFAOYSA-N 1 1 630.771 1.170 20 30 KDEDMO C=CCn1c(=O)c(=Cc2cc(Cl)c(OC)c(OC)c2)sc1=C(C#N)C(=O)N1CC[NH+](CC)CC1 ZINC000514299527 1066249589 /nfs/dbraw/zinc/24/95/89/1066249589.db2.gz HGUIKCPUOAKXFM-UHFFFAOYSA-N 1 1 503.024 1.434 20 30 KDEDMO C=CCn1c(=O)c(=Cc2ccc(OC(F)F)c(OC)c2)sc1=C(C#N)C(=O)N1CC[NH+](CC)CC1 ZINC000514380607 1066266081 /nfs/dbraw/zinc/26/60/81/1066266081.db2.gz OACZVRMMHVWYNH-UHFFFAOYSA-N 1 1 504.559 1.373 20 30 KDEDMO CCOCCCn1c(=O)c(=Cc2ccc(Br)cc2)sc1=C(C#N)C(=O)N1CC[NH+](CC)CC1 ZINC000514380949 1066264583 /nfs/dbraw/zinc/26/45/83/1066264583.db2.gz SQSAIFRCBBPDTD-UHFFFAOYSA-N 1 1 533.492 1.766 20 30 KDEDMO CC[NH+]1CCN(C(=O)C(C#N)=c2sc(=Cc3c(F)cccc3Cl)c(=O)n2C[C@@H]2CCCO2)CC1 ZINC000514381349 1066263040 /nfs/dbraw/zinc/26/30/40/1066263040.db2.gz ATWAPHMSKPABQJ-INIZCTEOSA-N 1 1 505.015 1.548 20 30 KDEDMO CC[NH+]1CCN(C(=O)C(C#N)=c2sc(=Cc3c(F)cccc3Cl)c(=O)n2C[C@H]2CCCO2)CC1 ZINC000514381350 1066263004 /nfs/dbraw/zinc/26/30/04/1066263004.db2.gz ATWAPHMSKPABQJ-MRXNPFEDSA-N 1 1 505.015 1.548 20 30 KDEDMO CC[NH+]1CCN(C(=O)C(C#N)=c2sc(=Cc3ccc(OCc4ccc(F)cc4)c(OC)c3)c(=O)n2CCN2CCOCC2)CC1 ZINC000514381498 1066280646 /nfs/dbraw/zinc/28/06/46/1066280646.db2.gz HEPHVNNOWDNUEW-UHFFFAOYSA-N 1 1 635.762 1.636 20 30 KDEDMO CCOCCCn1c(=O)c(=Cc2cc(Br)c(O)c(OC)c2)sc1=C(C#N)C(=O)N1CC[NH+](CC)CC1 ZINC000514381538 1066281082 /nfs/dbraw/zinc/28/10/82/1066281082.db2.gz INZOYNIJTBFAGL-UHFFFAOYSA-N 1 1 579.517 1.480 20 30 KDEDMO CC[NH+]1CCN(C(=O)C(C#N)=c2sc(=Cc3ccc(OC(F)F)cc3)c(=O)n2C[C@@H]2CCCO2)CC1 ZINC000514381768 1066316230 /nfs/dbraw/zinc/31/62/30/1066316230.db2.gz RJJMNDNRAYYPDJ-IBGZPJMESA-N 1 1 518.586 1.357 20 30 KDEDMO CC[NH+]1CCN(C(=O)C(C#N)=c2sc(=Cc3ccc(OC(F)F)cc3)c(=O)n2C[C@H]2CCCO2)CC1 ZINC000514381769 1066316412 /nfs/dbraw/zinc/31/64/12/1066316412.db2.gz RJJMNDNRAYYPDJ-LJQANCHMSA-N 1 1 518.586 1.357 20 30 KDEDMO N#Cc1ccc(S(=O)(=O)NCC(=O)N2CC[NH+](CCCc3nc(-c4cccs4)no3)CC2)cc1 ZINC000514390627 1066310497 /nfs/dbraw/zinc/31/04/97/1066310497.db2.gz QZWGZFDTAFJXBL-UHFFFAOYSA-N 1 1 500.606 1.725 20 30 KDEDMO CC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)N3CCC[N@@H+](Cc4ccc(C#N)cc4)CC3)cc2)CC1 ZINC000514393968 1066333726 /nfs/dbraw/zinc/33/37/26/1066333726.db2.gz DCYKSIDIWWRADN-UHFFFAOYSA-N 1 1 509.632 1.759 20 30 KDEDMO CC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)N3CCC[N@H+](Cc4ccc(C#N)cc4)CC3)cc2)CC1 ZINC000514393968 1066333710 /nfs/dbraw/zinc/33/37/10/1066333710.db2.gz DCYKSIDIWWRADN-UHFFFAOYSA-N 1 1 509.632 1.759 20 30 KDEDMO CC[NH+]1CCN(C(=O)C(C#N)=c2sc(=Cc3ccc(-c4ccc(Cl)cc4)o3)c(=O)n2CCN2CCOCC2)CC1 ZINC000514401849 1066321488 /nfs/dbraw/zinc/32/14/88/1066321488.db2.gz GTRKTGCJHVTYCZ-UHFFFAOYSA-N 1 1 582.126 1.823 20 30 KDEDMO C=CCn1c2nnc(SCC(=O)NCCC[NH+]3CCN(c4ncccn4)CC3)n2c2ccccc2c1=O ZINC000514402314 1066320191 /nfs/dbraw/zinc/32/01/91/1066320191.db2.gz NZNVUFXWNFGZMZ-UHFFFAOYSA-N 1 1 519.635 1.441 20 30 KDEDMO CCOCCCn1c(=O)c(=Cc2c(F)cccc2Cl)sc1=C(C#N)C(=O)N1CC[NH+](CC)CC1 ZINC000514402700 1066324915 /nfs/dbraw/zinc/32/49/15/1066324915.db2.gz KYVSDDDBNPJCKU-UHFFFAOYSA-N 1 1 507.031 1.796 20 30 KDEDMO