smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCCN(C(=O)CSc1nnc([N-]c2ccccc2F)s1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O ZINC000514290750 1066865476 /nfs/dbraw/zinc/86/54/76/1066865476.db2.gz ACLICNSUHIVRHW-UHFFFAOYSA-N -1 3 521.644 3.847 20 0 KHADHM CCCCN(C(=O)CSc1nnc([N-]c2ccccc2F)s1)c1c(N)n(CCC)c(=O)[nH]c1=O ZINC000514291256 1066865442 /nfs/dbraw/zinc/86/54/42/1066865442.db2.gz DFRZTZRQXCCNET-UHFFFAOYSA-N -1 3 507.617 3.601 20 0 KHADHM COC(=O)c1sc2[n-]c(CSc3nnc(CN4CCCC4)n3Cc3ccccc3)nc(=O)c2c1C ZINC000514291444 1066364946 /nfs/dbraw/zinc/36/49/46/1066364946.db2.gz GCOVQHKCFQMBDT-UHFFFAOYSA-N -1 3 510.645 3.608 20 0 KHADHM COC(=O)c1sc2[n-]c(CSc3nnc(CN4CCCCC4)n3-c3ccccc3)nc(=O)c2c1C ZINC000514292591 1066333896 /nfs/dbraw/zinc/33/38/96/1066333896.db2.gz NWDIOTYWZGJRGA-UHFFFAOYSA-N -1 3 510.645 3.939 20 0 KHADHM COc1ccc(CNC(=O)[C@H](CCSC)[N-]S(=O)(=O)c2cc(Cl)ccc2Cl)cc1OC ZINC000514295930 1066343687 /nfs/dbraw/zinc/34/36/87/1066343687.db2.gz GUCKUBCITVQMLW-INIZCTEOSA-N -1 3 507.461 3.727 20 0 KHADHM COc1ccc(CNC(=O)[C@@H](CCSC)[N-]S(=O)(=O)c2cc(Cl)ccc2Cl)cc1OC ZINC000514295932 1066343978 /nfs/dbraw/zinc/34/39/78/1066343978.db2.gz GUCKUBCITVQMLW-MRXNPFEDSA-N -1 3 507.461 3.727 20 0 KHADHM CCCCc1ccc([N-]S(=O)(=O)c2ccc(C)c(C(=O)N3CCC(C(=O)N4CCOCC4)CC3)c2)cc1 ZINC000514296306 1066348830 /nfs/dbraw/zinc/34/88/30/1066348830.db2.gz JNMPJURLEAKBJE-UHFFFAOYSA-N -1 3 527.687 3.849 20 0 KHADHM COc1ccc(NC(=O)CCN2C(=O)[C@@H]3CCCC[C@@H]3C2=O)cc1S(=O)(=O)[N-]c1ccccc1Cl ZINC000514296894 1066346555 /nfs/dbraw/zinc/34/65/55/1066346555.db2.gz PRVNLWFEQBMFMQ-CALCHBBNSA-N -1 3 520.007 3.653 20 0 KHADHM COc1ccc(NC(=O)CCN2C(=O)[C@@H]3CCCC[C@H]3C2=O)cc1S(=O)(=O)[N-]c1ccccc1Cl ZINC000514296898 1066346862 /nfs/dbraw/zinc/34/68/62/1066346862.db2.gz PRVNLWFEQBMFMQ-IAGOWNOFSA-N -1 3 520.007 3.653 20 0 KHADHM COc1ccc(NC(=O)CCN2C(=O)[C@H]3CCCC[C@@H]3C2=O)cc1S(=O)(=O)[N-]c1ccccc1Cl ZINC000514296901 1066346776 /nfs/dbraw/zinc/34/67/76/1066346776.db2.gz PRVNLWFEQBMFMQ-IRXDYDNUSA-N -1 3 520.007 3.653 20 0 KHADHM CCCn1c2ccc(S(N)(=O)=O)cc2nc1S[C@H](C)c1nc(=O)c2c(C)c(C(=O)OCC)sc2[n-]1 ZINC000514298171 1066349576 /nfs/dbraw/zinc/34/95/76/1066349576.db2.gz WEHAWMLPFMGMJR-GFCCVEGCSA-N -1 3 535.673 3.730 20 0 KHADHM CCCn1c2ccc(S(N)(=O)=O)cc2nc1S[C@@H](C)c1nc(=O)c2c(C)c(C(=O)OCC)sc2[n-]1 ZINC000514298173 1066349874 /nfs/dbraw/zinc/34/98/74/1066349874.db2.gz WEHAWMLPFMGMJR-LBPRGKRZSA-N -1 3 535.673 3.730 20 0 KHADHM CCCCn1c(CCC(=O)Nc2cccc(-c3nn[n-]n3)c2)nc2cc(S(=O)(=O)N(CC)CC)ccc21 ZINC000514299270 1066352407 /nfs/dbraw/zinc/35/24/07/1066352407.db2.gz JGVRQRQHNFYNTF-UHFFFAOYSA-N -1 3 524.651 3.618 20 0 KHADHM CCCCn1c(CCC(=O)Nc2cccc(-c3nnn[n-]3)c2)nc2cc(S(=O)(=O)N(CC)CC)ccc21 ZINC000514299270 1066352396 /nfs/dbraw/zinc/35/23/96/1066352396.db2.gz JGVRQRQHNFYNTF-UHFFFAOYSA-N -1 3 524.651 3.618 20 0 KHADHM CCN(CC(=O)Nc1ccccc1OC)C(=O)[C@@H](CCSC)[N-]S(=O)(=O)c1cc(Cl)ccc1Cl ZINC000514300524 1066342561 /nfs/dbraw/zinc/34/25/61/1066342561.db2.gz NNBLJDICUUDMGX-GOSISDBHSA-N -1 3 548.514 3.889 20 0 KHADHM CCN(CC(=O)Nc1ccccc1OC)C(=O)[C@H](CCSC)[N-]S(=O)(=O)c1cc(Cl)ccc1Cl ZINC000514300525 1066342938 /nfs/dbraw/zinc/34/29/38/1066342938.db2.gz NNBLJDICUUDMGX-SFHVURJKSA-N -1 3 548.514 3.889 20 0 KHADHM CCOc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)CCN3C(=O)NC4(CCCC4)C3=O)cc2)cc1Br ZINC000514301212 1066358652 /nfs/dbraw/zinc/35/86/52/1066358652.db2.gz WJXCYXQZGYJXBG-UHFFFAOYSA-N -1 3 579.473 3.842 20 0 KHADHM COc1ccc(NC(=O)CCN2C(=O)NC3(CCCC3)C2=O)cc1S(=O)(=O)[N-]c1cc(C)ccc1Br ZINC000514302202 1066371577 /nfs/dbraw/zinc/37/15/77/1066371577.db2.gz MOCCAJDQHPHEBE-UHFFFAOYSA-N -1 3 579.473 3.760 20 0 KHADHM COCCn1c(SCc2nc(=O)c3c(C)c(C(=O)OC)sc3[n-]2)nc2sc3c(c2c1=O)CCCC3 ZINC000514374046 1066375783 /nfs/dbraw/zinc/37/57/83/1066375783.db2.gz GHHJFXQZVHBJAU-UHFFFAOYSA-N -1 3 532.669 3.669 20 0 KHADHM CCOC(=O)c1sc2[n-]c([C@H](C)Sc3nc4cc(C(=O)OC)ccc4c(=O)n3CCCOC)nc(=O)c2c1C ZINC000514374632 1066379548 /nfs/dbraw/zinc/37/95/48/1066379548.db2.gz FBNMDZLRKFIFRA-AWEZNQCLSA-N -1 3 572.665 3.856 20 0 KHADHM CCOC(=O)c1sc2[n-]c([C@@H](C)Sc3nc4cc(C(=O)OC)ccc4c(=O)n3CCCOC)nc(=O)c2c1C ZINC000514374633 1066379799 /nfs/dbraw/zinc/37/97/99/1066379799.db2.gz FBNMDZLRKFIFRA-CQSZACIVSA-N -1 3 572.665 3.856 20 0 KHADHM CCCCn1c2ccc(S(=O)(=O)N(C)C)cc2nc1SCc1nc(=O)c2c(C)c(C(=O)OC)sc2[n-]1 ZINC000514374960 1066378625 /nfs/dbraw/zinc/37/86/25/1066378625.db2.gz IRWWWNWISSQLJV-UHFFFAOYSA-N -1 3 549.700 3.772 20 0 KHADHM O=C(CSc1nnc([N-]c2ccccc2F)s1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1 ZINC000514375527 1066865429 /nfs/dbraw/zinc/86/54/29/1066865429.db2.gz ROGFIDHZQRZUQO-UHFFFAOYSA-N -1 3 578.717 3.773 20 0 KHADHM COC(=O)c1sc2[n-]c(CSc3nnc(-c4cccs4)n3C[C@H]3CCCO3)nc(=O)c2c1C ZINC000514375607 1066384006 /nfs/dbraw/zinc/38/40/06/1066384006.db2.gz SWZWGOFHIGBNQW-GFCCVEGCSA-N -1 3 503.631 3.871 20 0 KHADHM COC(=O)c1sc2[n-]c(CSc3nnc(-c4cccs4)n3C[C@@H]3CCCO3)nc(=O)c2c1C ZINC000514375610 1066383977 /nfs/dbraw/zinc/38/39/77/1066383977.db2.gz SWZWGOFHIGBNQW-LBPRGKRZSA-N -1 3 503.631 3.871 20 0 KHADHM CC[C@@H](c1nnc(SCc2nc(=O)c3c(C)c(C(=O)OC)sc3[n-]2)n1-c1ccc(OC)cc1)N(C)C ZINC000514375994 1066381492 /nfs/dbraw/zinc/38/14/92/1066381492.db2.gz YYXAKBGVRVMJCI-INIZCTEOSA-N -1 3 528.660 3.974 20 0 KHADHM CC[C@H](c1nnc(SCc2nc(=O)c3c(C)c(C(=O)OC)sc3[n-]2)n1-c1ccc(OC)cc1)N(C)C ZINC000514375995 1066381395 /nfs/dbraw/zinc/38/13/95/1066381395.db2.gz YYXAKBGVRVMJCI-MRXNPFEDSA-N -1 3 528.660 3.974 20 0 KHADHM COCCCn1c(=O)[n-]nc1SCC(=O)Nc1ccc(Oc2ccc(NC(=O)CSc3n[nH]c(=O)n3CCCOC)cc2)cc1 ZINC000514376641 1066388694 /nfs/dbraw/zinc/38/86/94/1066388694.db2.gz PEKOEUVSQJLJLT-UHFFFAOYSA-N -1 3 658.763 3.608 20 0 KHADHM CCOc1ccc([N-]S(=O)(=O)c2cc(NC(=O)CCN3CCN(CC)CC3)ccc2OC)cc1Br ZINC000514379667 1066397939 /nfs/dbraw/zinc/39/79/39/1066397939.db2.gz CPLFMUVSXZEXMV-UHFFFAOYSA-N -1 3 569.522 3.623 20 0 KHADHM CCOC(=O)c1sc2[n-]c([C@H](C)Sc3nnc(N4CCOCC4)n3Cc3ccccc3)nc(=O)c2c1C ZINC000514383089 1066400138 /nfs/dbraw/zinc/40/01/38/1066400138.db2.gz FVKWEBZYTFBXEJ-INIZCTEOSA-N -1 3 540.671 3.799 20 0 KHADHM CCOC(=O)c1sc2[n-]c([C@@H](C)Sc3nnc(N4CCOCC4)n3Cc3ccccc3)nc(=O)c2c1C ZINC000514383090 1066400100 /nfs/dbraw/zinc/40/01/00/1066400100.db2.gz FVKWEBZYTFBXEJ-MRXNPFEDSA-N -1 3 540.671 3.799 20 0 KHADHM CSCC[C@H]([N-]S(=O)(=O)c1cc(Cl)ccc1Cl)C(=O)Nc1ccc(CN2CCOCC2)cc1 ZINC000514384931 1066410873 /nfs/dbraw/zinc/41/08/73/1066410873.db2.gz XADVGVQBWFSCPC-FQEVSTJZSA-N -1 3 532.515 3.864 20 0 KHADHM CSCC[C@@H]([N-]S(=O)(=O)c1cc(Cl)ccc1Cl)C(=O)Nc1ccc(CN2CCOCC2)cc1 ZINC000514384932 1066410928 /nfs/dbraw/zinc/41/09/28/1066410928.db2.gz XADVGVQBWFSCPC-HXUWFJFHSA-N -1 3 532.515 3.864 20 0 KHADHM Cc1c(C(=O)Nc2ccc(C)cc2C)sc2[n-]c(CSc3nnc(C[C@@H]4CCS(=O)(=O)C4)n3C)nc(=O)c12 ZINC000514387392 1066423355 /nfs/dbraw/zinc/42/33/55/1066423355.db2.gz FNGYDNNQUHGZPS-INIZCTEOSA-N -1 3 572.738 3.560 20 0 KHADHM Cc1c(C(=O)Nc2ccc(C)cc2C)sc2[n-]c(CSc3nnc(C[C@H]4CCS(=O)(=O)C4)n3C)nc(=O)c12 ZINC000514387393 1066423503 /nfs/dbraw/zinc/42/35/03/1066423503.db2.gz FNGYDNNQUHGZPS-MRXNPFEDSA-N -1 3 572.738 3.560 20 0 KHADHM Cc1c(C(=O)Nc2ccc(C)cc2C)sc2[n-]c(CSc3nnc(C[C@@H]4CCS(=O)(=O)C4)o3)nc(=O)c12 ZINC000514387412 1066428895 /nfs/dbraw/zinc/42/88/95/1066428895.db2.gz FWCGCUSSIBXDIS-HNNXBMFYSA-N -1 3 559.695 3.815 20 0 KHADHM Cc1c(C(=O)Nc2ccc(C)cc2C)sc2[n-]c(CSc3nnc(C[C@H]4CCS(=O)(=O)C4)o3)nc(=O)c12 ZINC000514387413 1066428805 /nfs/dbraw/zinc/42/88/05/1066428805.db2.gz FWCGCUSSIBXDIS-OAHLLOKOSA-N -1 3 559.695 3.815 20 0 KHADHM CSCC[C@H]([N-]S(=O)(=O)c1cc(Cl)ccc1Cl)C(=O)N1CCC(NC(=O)c2ccccc2)CC1 ZINC000514391552 1066444949 /nfs/dbraw/zinc/44/49/49/1066444949.db2.gz LGPQGHREDNKQKJ-FQEVSTJZSA-N -1 3 544.526 3.814 20 0 KHADHM CSCC[C@@H]([N-]S(=O)(=O)c1cc(Cl)ccc1Cl)C(=O)N1CCC(NC(=O)c2ccccc2)CC1 ZINC000514391553 1066445019 /nfs/dbraw/zinc/44/50/19/1066445019.db2.gz LGPQGHREDNKQKJ-HXUWFJFHSA-N -1 3 544.526 3.814 20 0 KHADHM CCOc1ccc([N-]S(=O)(=O)c2ccc(OC)c(NC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@@H]43)c2)cc1 ZINC000514392044 1066446166 /nfs/dbraw/zinc/44/61/66/1066446166.db2.gz SPQUWCYUFARXMR-SSPYTLHUSA-N -1 3 548.687 3.559 20 0 KHADHM CCN(CC)S(=O)(=O)c1ccc(CNC(=O)[C@H](CCSC)[N-]S(=O)(=O)c2cc(Cl)ccc2Cl)s1 ZINC000514393203 1066465542 /nfs/dbraw/zinc/46/55/42/1066465542.db2.gz RFYZFKZKUDFBFP-KRWDZBQOSA-N -1 3 588.626 3.802 20 0 KHADHM CCN(CC)S(=O)(=O)c1ccc(CNC(=O)[C@@H](CCSC)[N-]S(=O)(=O)c2cc(Cl)ccc2Cl)s1 ZINC000514393204 1066466234 /nfs/dbraw/zinc/46/62/34/1066466234.db2.gz RFYZFKZKUDFBFP-QGZVFWFLSA-N -1 3 588.626 3.802 20 0 KHADHM COc1ccc([N-]S(=O)(=O)c2cc(NC(=O)[C@H](CSC)N3C(=O)[C@@H]4CCCC[C@@H]4C3=O)ccc2C)cc1 ZINC000514402880 1066458050 /nfs/dbraw/zinc/45/80/50/1066458050.db2.gz GRGQLQXEHUXCFQ-BDTNDASRSA-N -1 3 545.683 3.650 20 0 KHADHM COc1ccc([N-]S(=O)(=O)c2cc(NC(=O)[C@@H](CSC)N3C(=O)[C@@H]4CCCC[C@@H]4C3=O)ccc2C)cc1 ZINC000514402884 1066458010 /nfs/dbraw/zinc/45/80/10/1066458010.db2.gz GRGQLQXEHUXCFQ-BHIFYINESA-N -1 3 545.683 3.650 20 0 KHADHM COc1ccc([N-]S(=O)(=O)c2cc(NC(=O)[C@H](CSC)N3C(=O)[C@H]4CCCC[C@@H]4C3=O)ccc2C)cc1 ZINC000514402885 1066458113 /nfs/dbraw/zinc/45/81/13/1066458113.db2.gz GRGQLQXEHUXCFQ-FKBYEOEOSA-N -1 3 545.683 3.650 20 0 KHADHM COc1ccc([N-]S(=O)(=O)c2cc(NC(=O)[C@H](CSC)N3C(=O)[C@@H]4CCCC[C@H]4C3=O)ccc2C)cc1 ZINC000514402886 1066458168 /nfs/dbraw/zinc/45/81/68/1066458168.db2.gz GRGQLQXEHUXCFQ-VSKRKVRLSA-N -1 3 545.683 3.650 20 0 KHADHM COc1ccc([N-]S(=O)(=O)c2cc(NC(=O)CSc3nnnn3C3CCCC3)ccc2C)cc1 ZINC000514403255 1066456236 /nfs/dbraw/zinc/45/62/36/1066456236.db2.gz KSNIEWKFVHONKY-UHFFFAOYSA-N -1 3 502.622 3.637 20 0 KHADHM COc1ccc(NC(=O)CN2C(=O)[C@@H]3CCCC[C@@H]3C2=O)cc1S(=O)(=O)[N-]c1cc(C)ccc1Br ZINC000514403340 1066456900 /nfs/dbraw/zinc/45/69/00/1066456900.db2.gz TUAGGEJYYOVXJS-CALCHBBNSA-N -1 3 564.458 3.681 20 0 KHADHM COc1ccc(NC(=O)CN2C(=O)[C@@H]3CCCC[C@H]3C2=O)cc1S(=O)(=O)[N-]c1cc(C)ccc1Br ZINC000514403344 1066456940 /nfs/dbraw/zinc/45/69/40/1066456940.db2.gz TUAGGEJYYOVXJS-IAGOWNOFSA-N -1 3 564.458 3.681 20 0 KHADHM COc1ccc(NC(=O)CN2C(=O)[C@H]3CCCC[C@@H]3C2=O)cc1S(=O)(=O)[N-]c1cc(C)ccc1Br ZINC000514403346 1066456795 /nfs/dbraw/zinc/45/67/95/1066456795.db2.gz TUAGGEJYYOVXJS-IRXDYDNUSA-N -1 3 564.458 3.681 20 0 KHADHM