smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOc1nnc(NS(=O)(=O)c2ccc(/N=C/c3cc(Br)cc([N+](=O)[O-])c3[O-])cc2)s1 ZINC000005345221 552497989 /nfs/dbraw/zinc/49/79/89/552497989.db2.gz OKAPMXRVHWLWJP-DJKKODMXSA-N -1 2 528.366 3.865 40 30 KHEBLM COCCn1c(C)cc(CN=Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)Nc2ccccc2C(=O)[O-])c1C ZINC000012548427 553392368 /nfs/dbraw/zinc/39/23/68/553392368.db2.gz GZIPKXXZJCNBAO-ZVHZXABRSA-N -1 2 515.548 3.605 40 30 KHEBLM O=C([O-])COc1ccccc1CN=Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc(Cl)cc1 ZINC000012581865 553399277 /nfs/dbraw/zinc/39/92/77/553399277.db2.gz JOCPHPQXXPFPSK-FSJBWODESA-N -1 2 504.908 3.958 40 30 KHEBLM COc1ccc(CN=Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)Nc2ccccc2C(=O)[O-])cc1OC ZINC000015910590 553540875 /nfs/dbraw/zinc/54/08/75/553540875.db2.gz GADAJEPYXDDVCW-YDZHTSKRSA-N -1 2 500.489 3.557 40 30 KHEBLM COc1ccc(C(C)N=Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)Nc2ccccc2C(=O)[O-])c(OC)c1 ZINC000015910855 553540851 /nfs/dbraw/zinc/54/08/51/553540851.db2.gz KGXVFKLVFKBFRR-ZVHZXABRSA-N -1 2 514.516 3.947 40 30 KHEBLM O=C([O-])CCCCCNC(=O)CC1S/C(=N/N=C/c2c3ccccc3[nH]c2-c2ccccc2)NC1=O ZINC000016739611 553579214 /nfs/dbraw/zinc/57/92/14/553579214.db2.gz VUVFXTOOPRZPMW-KQBIVOJMSA-N -1 2 505.600 3.908 40 30 KHEBLM O=C([O-])CCCCCNC(=O)C[C@@H]1S/C(=N/N=C/c2c3ccccc3[nH]c2-c2ccccc2)NC1=O ZINC000016739611 553579211 /nfs/dbraw/zinc/57/92/11/553579211.db2.gz VUVFXTOOPRZPMW-KQBIVOJMSA-N -1 2 505.600 3.908 40 30 KHEBLM O=C([O-])CCCCCNC(=O)CC1S/C(=N/N=C/c2c3ccccc3[nH]c2-c2ccccc2)NC1=O ZINC000016739612 553579420 /nfs/dbraw/zinc/57/94/20/553579420.db2.gz VUVFXTOOPRZPMW-NDPRVOFDSA-N -1 2 505.600 3.908 40 30 KHEBLM O=C([O-])CCCCCNC(=O)C[C@H]1S/C(=N/N=C/c2c3ccccc3[nH]c2-c2ccccc2)NC1=O ZINC000016739612 553579419 /nfs/dbraw/zinc/57/94/19/553579419.db2.gz VUVFXTOOPRZPMW-NDPRVOFDSA-N -1 2 505.600 3.908 40 30 KHEBLM C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3cccc(Cl)c3Cl)C2=O)cc(OC)c1OCC(=O)[O-] ZINC000059247907 554386837 /nfs/dbraw/zinc/38/68/37/554386837.db2.gz KNTFDOUZKHMKTH-NTEUORMPSA-N -1 2 505.310 3.860 40 30 KHEBLM C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)cc(OC)c1OCC(=O)[O-] ZINC000059248033 554386951 /nfs/dbraw/zinc/38/69/51/554386951.db2.gz NQRMKNOCBKYGQK-OVCLIPMQSA-N -1 2 505.310 3.860 40 30 KHEBLM C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3Cl)C2=O)cc(OC)c1OCC(=O)[O-] ZINC000059302072 554388033 /nfs/dbraw/zinc/38/80/33/554388033.db2.gz AWYRQJFEIVFRLU-OVCLIPMQSA-N -1 2 505.310 3.860 40 30 KHEBLM O=C([O-])COc1ccc(/C=N/N=C2/S[C@@H](CC(=O)Nc3ccc(F)cc3)C(=O)N2c2ccc(O)cc2)cc1 ZINC000100844105 554490525 /nfs/dbraw/zinc/49/05/25/554490525.db2.gz JCMIOQMDXRRTPP-JJLVWRGASA-N -1 2 536.541 3.862 40 30 KHEBLM O=C([O-])COc1ccc(/C=N/N=C2/S[C@H](CC(=O)Nc3ccc(F)cc3)C(=O)N2c2ccc(O)cc2)cc1 ZINC000100844107 554490551 /nfs/dbraw/zinc/49/05/51/554490551.db2.gz JCMIOQMDXRRTPP-NUHCMNMISA-N -1 2 536.541 3.862 40 30 KHEBLM COc1cc(OC)c(OC)cc1CN=Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccccc1C(=O)[O-] ZINC000102980634 555187604 /nfs/dbraw/zinc/18/76/04/555187604.db2.gz TXXKETIGJASKBB-ZMOGYAJESA-N -1 2 530.515 3.566 40 30 KHEBLM COc1ccc(CN=Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)Nc2ccccc2C(=O)[O-])c(OC)c1OC ZINC000102980657 555187571 /nfs/dbraw/zinc/18/75/71/555187571.db2.gz WQUFPPMMCWUHMD-ZMOGYAJESA-N -1 2 530.515 3.566 40 30 KHEBLM C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)cc3C)C2=O)cc(OC)c1OCC(=O)[O-] ZINC000103793575 555481612 /nfs/dbraw/zinc/48/16/12/555481612.db2.gz HVJGPIVVVINIJX-LICLKQGHSA-N -1 2 529.343 3.624 40 30 KHEBLM C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3cc(OCC)ccc3OCC)C2=O)cc(OCC)c1OCC(=O)[O-] ZINC000103842831 571362503 /nfs/dbraw/zinc/36/25/03/571362503.db2.gz YJDWTBGUBRMFRF-DEDYPNTBSA-N -1 2 538.553 3.741 40 30 KHEBLM C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc(OCC)c1OCC(=O)[O-] ZINC000103859561 571367192 /nfs/dbraw/zinc/36/71/92/571367192.db2.gz MQJVDLMUHRFSGT-WOJGMQOQSA-N -1 2 529.343 3.706 40 30 KHEBLM C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc(Br)c1OCC(=O)[O-] ZINC000408779188 1066576085 /nfs/dbraw/zinc/57/60/85/1066576085.db2.gz BPKLCLGSCFSRFI-CXUHLZMHSA-N -1 2 519.735 3.961 40 30 KHEBLM C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)cc(Br)c1OCC(=O)[O-] ZINC000408783276 1066577789 /nfs/dbraw/zinc/57/77/89/1066577789.db2.gz NNWZEBOUFJGUHM-VCHYOVAHSA-N -1 2 513.344 3.924 40 30 KHEBLM C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)cc(Br)c1OCC(=O)[O-] ZINC000408853741 1066222343 /nfs/dbraw/zinc/22/23/43/1066222343.db2.gz XJTYQQMHPKWJKF-VCHYOVAHSA-N -1 2 513.344 3.924 40 30 KHEBLM C=CCOc1c(I)cc(/C=C2\C(=O)NC(=O)N(c3ccc(C(=O)[O-])cc3)C2=O)cc1OCC ZINC000408939368 1066236372 /nfs/dbraw/zinc/23/63/72/1066236372.db2.gz RXLGEEXVORKEDZ-MHWRWJLKSA-N -1 2 562.316 3.619 40 30 KHEBLM C=CCOc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3ccc(C(=O)[O-])cc3)C2=O)cc1OCC ZINC000408946007 1066620777 /nfs/dbraw/zinc/62/07/77/1066620777.db2.gz XWHOMFVLTHINFA-MHWRWJLKSA-N -1 2 515.316 3.777 40 30 KHEBLM C=CCOc1c(Br)cc(C(c2c([O-])n(C)c(=S)n(C)c2=O)c2c(O)n(C)c(=S)n(C)c2=O)cc1OCC ZINC000409067898 1066708529 /nfs/dbraw/zinc/70/85/29/1066708529.db2.gz ROZIVLJLOYYEAV-UHFFFAOYSA-N -1 2 611.540 3.537 40 30 KHEBLM COc1cc(C(c2c([O-])n(C)c(=S)n(C)c2=O)c2c(O)n(C)c(=S)n(C)c2=O)cc(Cl)c1OCc1ccccc1C#N ZINC000409103754 1066726716 /nfs/dbraw/zinc/72/67/16/1066726716.db2.gz FNEKVZRPOLKSRA-UHFFFAOYSA-N -1 2 628.132 3.924 40 30 KHEBLM CCOc1cc(C=C2SC(=N)C(c3nnc(CC)s3)=C2O)cc(I)c1OCC(=O)[O-] ZINC000409333084 1066795865 /nfs/dbraw/zinc/79/58/65/1066795865.db2.gz BUVWUVASXPMHQV-PJSLTAKOSA-N -1 2 559.407 3.985 40 30 KHEBLM CCOc1cc(C=C2SC(=N)C(c3nnc(CC)s3)=C2O)cc(I)c1OCC(=O)[O-] ZINC000409333086 1066795716 /nfs/dbraw/zinc/79/57/16/1066795716.db2.gz BUVWUVASXPMHQV-QIZSJGAPSA-N -1 2 559.407 3.985 40 30 KHEBLM C=CCc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(CC)cc3)C2=O)cc(Br)c1OCC(=O)[O-] ZINC000409336747 1066797097 /nfs/dbraw/zinc/79/70/97/1066797097.db2.gz QFLQDHQKGCWVHG-WQRHYEAKSA-N -1 2 513.344 3.870 40 30 KHEBLM COc1cc(C=C2SC(=N)C(c3nccs3)=C2O)cc(I)c1OCC(=O)[O-] ZINC000409337630 1066799223 /nfs/dbraw/zinc/79/92/23/1066799223.db2.gz WISDYXQOSQGELL-JMIIPRBYSA-N -1 2 516.338 3.638 40 30 KHEBLM COc1cc(C=C2SC(=N)C(c3nccs3)=C2O)cc(I)c1OCC(=O)[O-] ZINC000409337631 1066799042 /nfs/dbraw/zinc/79/90/42/1066799042.db2.gz WISDYXQOSQGELL-NDVABJKMSA-N -1 2 516.338 3.638 40 30 KHEBLM CCc1nnc(C2=C(O)C(=Cc3cc(I)c(OCC(=O)[O-])c(OC)c3)SC2=N)s1 ZINC000409337692 1066799298 /nfs/dbraw/zinc/79/92/98/1066799298.db2.gz YCLUYUUKCCBLHF-OBKPUWMWSA-N -1 2 545.380 3.595 40 30 KHEBLM CCc1nnc(C2=C(O)C(=Cc3cc(I)c(OCC(=O)[O-])c(OC)c3)SC2=N)s1 ZINC000409337693 1066799714 /nfs/dbraw/zinc/79/97/14/1066799714.db2.gz YCLUYUUKCCBLHF-TWQSIPHUSA-N -1 2 545.380 3.595 40 30 KHEBLM