smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cc([C@]2(c3cc(C)c(O)c(C[NH+](CC(=O)[O-])CC(=O)[O-])c3)CS(=O)(=O)c3ccccc32)ccc1O ZINC000098210709 554177045 /nfs/dbraw/zinc/17/70/45/554177045.db2.gz LKOLMEGIJIQMAG-MHZLTWQESA-N -1 2 525.579 2.808 40 10 KFCBLM Cc1cc([C@@]2(c3cc(C)c(O)c(C[NH+](CC(=O)[O-])CC(=O)[O-])c3)CS(=O)(=O)c3ccccc32)ccc1O ZINC000098210710 554177023 /nfs/dbraw/zinc/17/70/23/554177023.db2.gz LKOLMEGIJIQMAG-HHHXNRCGSA-N -1 2 525.579 2.808 40 10 KFCBLM CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)cc(Br)c1OCC(=O)[O-] ZINC000103842685 571362553 /nfs/dbraw/zinc/36/25/53/571362553.db2.gz ZAYWJOZGEMWFGM-WLRTZDKTSA-N -1 2 533.287 2.706 40 10 KFCBLM CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)c(Br)cc1OCC(=O)[O-] ZINC000103842774 571362564 /nfs/dbraw/zinc/36/25/64/571362564.db2.gz QIIFMGQVMJCFOA-WLRTZDKTSA-N -1 2 533.287 2.706 40 10 KFCBLM CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)cc(I)c1OCC(=O)[O-] ZINC000103844206 571362930 /nfs/dbraw/zinc/36/29/30/571362930.db2.gz CJTLDVPPOFCWKR-WLRTZDKTSA-N -1 2 580.287 2.548 40 10 KFCBLM COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)cc(I)c1OCC(=O)[O-] ZINC000103849949 571364282 /nfs/dbraw/zinc/36/42/82/571364282.db2.gz ADXFHPRSBKZHHQ-AWNIVKPZSA-N -1 2 540.241 2.569 40 10 KFCBLM CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)cc(I)c1OCC(=O)[O-] ZINC000103850442 571364501 /nfs/dbraw/zinc/36/45/01/571364501.db2.gz VOZLVGMPSOTZFX-VGOFMYFVSA-N -1 2 554.268 2.959 40 10 KFCBLM COc1nccnc1[N-]S(=O)(=O)c1ccc(NC=C2C(=O)NC(=O)N(c3cc(C)c(Br)cc3C)C2=O)cc1 ZINC000408530745 572172884 /nfs/dbraw/zinc/17/28/84/572172884.db2.gz JMYCNNMVUUIANS-SFQUDFHCSA-N -1 2 601.439 3.244 40 10 KFCBLM COc1ccc(N2C(=O)NC(=O)C(=Cc3cc(I)c([O-])c([N+](=O)[O-])c3)C2=O)cc1 ZINC000408740213 1059569520 /nfs/dbraw/zinc/56/95/20/1059569520.db2.gz JHGYGIYZAFXNOT-WUXMJOGZSA-N -1 2 509.212 2.580 40 10 KFCBLM CCOc1ccc(N2C(=O)NC(=O)C(=Cc3cc(I)c([O-])c([N+](=O)[O-])c3)C2=O)cc1 ZINC000408741172 1059569343 /nfs/dbraw/zinc/56/93/43/1059569343.db2.gz OGGXLIUDAYVZNJ-NTUHNPAUSA-N -1 2 523.239 2.970 40 10 KFCBLM Cc1cc(N2C(=O)[N-]C(=O)C(=Cc3c(O)n(-c4ccc(Cl)cc4)c(=S)[nH]c3=O)C2=O)ccc1Br ZINC000408763312 1059570660 /nfs/dbraw/zinc/57/06/60/1059570660.db2.gz SAAVWZUVECMGBY-AAWPKVBNSA-N -1 2 561.801 2.984 40 10 KFCBLM Cc1cc(N2C(=O)[N-]C(=O)C(=Cc3c(O)n(-c4ccc(Cl)cc4)c(=S)[nH]c3=O)C2=O)ccc1Br ZINC000408763317 1059570791 /nfs/dbraw/zinc/57/07/91/1059570791.db2.gz SAAVWZUVECMGBY-HNRFISLBSA-N -1 2 561.801 2.984 40 10 KFCBLM Cc1ccc(-n2c(O)c(C=C3C(=O)[N-]C(=O)N(c4ccc(Br)c(C)c4)C3=O)c(=O)[nH]c2=S)cc1C ZINC000408764410 1059570845 /nfs/dbraw/zinc/57/08/45/1059570845.db2.gz RUPVGAKLBLQLDJ-LPPOOGIUSA-N -1 2 555.410 2.948 40 10 KFCBLM Cc1ccc(-n2c(O)c(C=C3C(=O)[N-]C(=O)N(c4ccc(Br)c(C)c4)C3=O)c(=O)[nH]c2=S)cc1C ZINC000408764411 1059570619 /nfs/dbraw/zinc/57/06/19/1059570619.db2.gz RUPVGAKLBLQLDJ-RNIVLKNTSA-N -1 2 555.410 2.948 40 10 KFCBLM COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc(I)c1OCC(=O)[O-] ZINC000408767793 1059571379 /nfs/dbraw/zinc/57/13/79/1059571379.db2.gz OJAGLNPLPAYJGU-VGOFMYFVSA-N -1 2 536.278 2.738 40 10 KFCBLM O=C([O-])COc1c(I)cc(/C=C2\C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)cc1I ZINC000408779813 1059571941 /nfs/dbraw/zinc/57/19/41/1059571941.db2.gz LCNINSGWDQUEOF-QDEBKDIKSA-N -1 2 662.130 2.754 40 10 KFCBLM Cc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(OCC(=O)[O-])c(I)c3)C2=O)cc1 ZINC000408787120 1059572155 /nfs/dbraw/zinc/57/21/55/1059572155.db2.gz RSPABFRKTFEFLU-RIYZIHGNSA-N -1 2 506.252 2.729 40 10 KFCBLM COc1cc(/C=C2\C(=O)NC(=O)N(c3ccccc3F)C2=O)cc(I)c1OCC(=O)[O-] ZINC000408903871 1059017899 /nfs/dbraw/zinc/01/78/99/1059017899.db2.gz AQSAMVIECHQICF-IZZDOVSWSA-N -1 2 540.241 2.569 40 10 KFCBLM COc1cc(/C=C2\C(=O)NC(=O)N(c3cccc(F)c3)C2=O)cc(I)c1OCC(=O)[O-] ZINC000408904897 1059580547 /nfs/dbraw/zinc/58/05/47/1059580547.db2.gz QDIFSYVPDSSAIT-WLRTZDKTSA-N -1 2 540.241 2.569 40 10 KFCBLM O=C([O-])COc1ccc(/C=C2\C(=O)NC(=O)N(c3cccc(F)c3)C2=O)cc1I ZINC000408910554 1059582693 /nfs/dbraw/zinc/58/26/93/1059582693.db2.gz KTUSEIJNUJRMEH-AWNIVKPZSA-N -1 2 510.215 2.560 40 10 KFCBLM CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C(=O)[O-])cc3)C2=O)cc(I)c1O ZINC000408942226 1059023079 /nfs/dbraw/zinc/02/30/79/1059023079.db2.gz YGHXCNFKPUJCRX-NTUHNPAUSA-N -1 2 522.251 2.760 40 10 KFCBLM COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C(=O)[O-])cc3)C2=O)cc(I)c1OC ZINC000408945605 1059591025 /nfs/dbraw/zinc/59/10/25/1059591025.db2.gz XAYYNPBDLVRIOB-NTUHNPAUSA-N -1 2 522.251 2.673 40 10 KFCBLM O=C([O-])COc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)cc1Br ZINC000408951968 1059598783 /nfs/dbraw/zinc/59/87/83/1059598783.db2.gz NCZIAMRACYSFRO-QDEBKDIKSA-N -1 2 523.679 2.961 40 10 KFCBLM O=C([O-])COc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)cc1I ZINC000408952344 1059597527 /nfs/dbraw/zinc/59/75/27/1059597527.db2.gz NJXWRKTVGDSRFU-QDEBKDIKSA-N -1 2 615.130 2.912 40 10 KFCBLM O=C([O-])COc1c(Br)cc(I)cc1/C=C1\C(=O)NC(=O)N(c2ccc3c(c2)OCO3)C1=O ZINC000408953936 1059002789 /nfs/dbraw/zinc/00/27/89/1059002789.db2.gz QOXCWZHWFJKYOH-UUILKARUSA-N -1 2 615.130 2.912 40 10 KFCBLM CCc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(OCC(=O)[O-])c(I)c3)C2=O)cc1 ZINC000408982070 1059028955 /nfs/dbraw/zinc/02/89/55/1059028955.db2.gz FLXBBNQLIFFTGJ-DHDCSXOGSA-N -1 2 520.279 2.983 40 10 KFCBLM CCc1ccc(N2C(=O)NC(=O)C(=Cc3cc(I)c(OCC(=O)[O-])c(OC)c3)C2=O)cc1 ZINC000408982892 1059629684 /nfs/dbraw/zinc/62/96/84/1059629684.db2.gz ITPXRDGWFMXJFD-NVNXTCNLSA-N -1 2 550.305 2.992 40 10 KFCBLM Cc1ccc(-n2c(O)c(C=C3C(=O)[N-]C(=O)N(c4ccc(C)c(Cl)c4)C3=O)c(=O)[nH]c2=S)cc1C ZINC000408989218 1059632505 /nfs/dbraw/zinc/63/25/05/1059632505.db2.gz SONHQBPZYAJLIT-BRVCPTFNSA-N -1 2 510.959 2.839 40 10 KFCBLM Cc1ccc(-n2c(O)c(C=C3C(=O)[N-]C(=O)N(c4ccc(C)c(Cl)c4)C3=O)c(=O)[nH]c2=S)cc1C ZINC000408989220 1059632713 /nfs/dbraw/zinc/63/27/13/1059632713.db2.gz SONHQBPZYAJLIT-KGZWWPETSA-N -1 2 510.959 2.839 40 10 KFCBLM CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccccc3)C2=O)cc(I)c1OCC(=O)[O-] ZINC000409040028 1059661573 /nfs/dbraw/zinc/66/15/73/1059661573.db2.gz FGPXPESZFIXWKI-RIYZIHGNSA-N -1 2 536.278 2.820 40 10 KFCBLM CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(O)cc3)C2=O)cc(I)c1OCC(=O)[O-] ZINC000409043023 1059658148 /nfs/dbraw/zinc/65/81/48/1059658148.db2.gz PDTUIFFFXFJBJC-VGOFMYFVSA-N -1 2 552.277 2.525 40 10 KFCBLM CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(OC)cc3)C2=O)cc(I)c1OCC(=O)[O-] ZINC000409043818 1059658191 /nfs/dbraw/zinc/65/81/91/1059658191.db2.gz ASMOATACMVCGCH-OVCLIPMQSA-N -1 2 566.304 2.828 40 10 KFCBLM CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(OC)cc3)C2=O)cc(Br)c1OCC(=O)[O-] ZINC000409043914 1059032525 /nfs/dbraw/zinc/03/25/25/1059032525.db2.gz ADEUADQHXWXHIK-OVCLIPMQSA-N -1 2 519.304 2.986 40 10 KFCBLM CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C(=O)OC)cc3)C2=O)cc(Br)c1OCC(=O)[O-] ZINC000409044312 1059657253 /nfs/dbraw/zinc/65/72/53/1059657253.db2.gz BDOGBHOHQBEKCN-OVCLIPMQSA-N -1 2 547.314 2.764 40 10 KFCBLM CCOc1cc(/C=C2\C(=O)NC(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)cc(Br)c1OCC(=O)[O-] ZINC000409045575 1059655296 /nfs/dbraw/zinc/65/52/96/1059655296.db2.gz ZJINUKCCUQZLJC-MKMNVTDBSA-N -1 2 534.275 2.886 40 10 KFCBLM CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C(=O)OC)cc3)C2=O)cc(Cl)c1OCC(=O)[O-] ZINC000409045607 1059655387 /nfs/dbraw/zinc/65/53/87/1059655387.db2.gz GPUVELIMPZCFMK-OVCLIPMQSA-N -1 2 502.863 2.655 40 10 KFCBLM CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)cc(I)c1OCC(=O)[O-] ZINC000409045752 1059657482 /nfs/dbraw/zinc/65/74/82/1059657482.db2.gz HPSRPULHTXIEGX-VGOFMYFVSA-N -1 2 581.275 2.728 40 10 KFCBLM CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C(=O)OC)cc3)C2=O)cc(I)c1OCC(=O)[O-] ZINC000409046488 1059656027 /nfs/dbraw/zinc/65/60/27/1059656027.db2.gz KWMHWUZWIGZJED-OVCLIPMQSA-N -1 2 594.314 2.606 40 10 KFCBLM CCOc1cc(/C=C2\C(=O)NC(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)cc(I)c1OCC(=O)[O-] ZINC000409046668 1059656117 /nfs/dbraw/zinc/65/61/17/1059656117.db2.gz LEOUXRSIYXRLPT-MKMNVTDBSA-N -1 2 581.275 2.728 40 10 KFCBLM CCOc1ccc(N2C(=O)NC(=O)C(=Cc3cc(Br)c(OCC(=O)[O-])c(OC)c3)C2=O)cc1 ZINC000409048112 1059664872 /nfs/dbraw/zinc/66/48/72/1059664872.db2.gz RNNGUCPYGXVHEZ-OVCLIPMQSA-N -1 2 519.304 2.986 40 10 KFCBLM CCOc1ccc(N2C(=O)NC(=O)C(=Cc3cc(I)c(OCC(=O)[O-])c(OC)c3)C2=O)cc1 ZINC000409053915 1059663655 /nfs/dbraw/zinc/66/36/55/1059663655.db2.gz DOHRGGBOVVULOD-OVCLIPMQSA-N -1 2 566.304 2.828 40 10 KFCBLM CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)cc(Br)c1OCC(=O)[O-] ZINC000409056905 1059662652 /nfs/dbraw/zinc/66/26/52/1059662652.db2.gz NKUWGBUIZFUZKG-VGOFMYFVSA-N -1 2 534.275 2.886 40 10 KFCBLM CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(O)cc3)C2=O)cc(Br)c1OCC(=O)[O-] ZINC000409059703 1059667903 /nfs/dbraw/zinc/66/79/03/1059667903.db2.gz XEYSAMVBKOYXGC-VGOFMYFVSA-N -1 2 505.277 2.683 40 10 KFCBLM CCOc1cc(/C=C2\SC(=S)N(CC(=O)[O-])C2=O)cc(I)c1OCC(=O)OC ZINC000409330691 1059726409 /nfs/dbraw/zinc/72/64/09/1059726409.db2.gz MCUMDHIZHNAZQK-SDQBBNPISA-N -1 2 537.353 2.528 40 10 KFCBLM COc1cc(/C=C2/SC(=S)N(CC(=O)[O-])C2=O)ccc1OS(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1 ZINC000409333766 1059726579 /nfs/dbraw/zinc/72/65/79/1059726579.db2.gz VQOQTYHFKSHVHI-CAOOACKPSA-N -1 2 524.554 2.965 40 10 KFCBLM COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)ccc1OCc1ccc(C(=O)[O-])o1 ZINC000409384461 1059735695 /nfs/dbraw/zinc/73/56/95/1059735695.db2.gz CIKQLKIAYISHOD-LZYBPNLTSA-N -1 2 506.423 2.961 40 10 KFCBLM O=C([O-])COc1c(I)cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc1I ZINC000409401498 1059744679 /nfs/dbraw/zinc/74/46/79/1059744679.db2.gz YSYRLWNZAVKLJT-SDQBBNPISA-N -1 2 590.111 2.821 40 10 KFCBLM