smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)CN(CC(C)C)c1ccc(/C=C2/C(=O)[N-]C(=O)NC2=O)cc1[N+](=O)[O-] ZINC000004181341 1398382700 /nfs/dbraw/zinc/38/27/00/1398382700.db2.gz HFAGXFVDTSVFMF-UHFFFAOYSA-N -1 2 388.424 3.303 50 10 GGCALM CC(C)CN(CC(C)C)c1ccc(/C=C2\C(=O)[N-]C(=O)NC2=O)cc1[N+](=O)[O-] ZINC000004181341 1398382709 /nfs/dbraw/zinc/38/27/09/1398382709.db2.gz HFAGXFVDTSVFMF-UHFFFAOYSA-N -1 2 388.424 3.303 50 10 GGCALM O=C([O-])CCCCCN1C(=O)/C(=C\c2cc([N+](=O)[O-])ccc2O)SC1=S ZINC000016755239 570909215 /nfs/dbraw/zinc/90/92/15/570909215.db2.gz HMQQUIKHRDIYEV-UKTHLTGXSA-N -1 2 396.446 3.147 50 10 GGCALM O=C1[N-]N(c2ccc(Cl)c(Cl)c2)C(=O)/C1=C\c1ccc(O)c([N+](=O)[O-])c1 ZINC000214138876 1433360634 /nfs/dbraw/zinc/36/06/34/1433360634.db2.gz CAHIBDAWQAMAMK-YHYXMXQVSA-N -1 2 394.170 3.069 50 10 GGCALM Cc1cccc(N2C(=O)NC(=O)C(=Cc3ccc(O[C@@H](C)C(=O)[O-])cc3)C2=O)c1 ZINC000008970762 221065742 /nfs/dbraw/zinc/06/57/42/221065742.db2.gz NISXBIXFMSVWGO-MFVBVHDHSA-N -1 2 394.383 3.354 50 10 GGCALM COc1cccc(C(=O)c2coc3ccc(O)c(C[NH+]4CCN(C)CC4)c23)c1 ZINC000604419612 570363423 /nfs/dbraw/zinc/36/34/23/570363423.db2.gz JZJHUOCHMKQOJT-UHFFFAOYSA-N -1 2 380.444 3.125 50 10 GGCALM CC1=NN(c2ccc(C)cc2)C(=O)C1C=Nc1ccc(C(=O)[O-])cc1[N+](=O)[O-] ZINC000005337390 570556693 /nfs/dbraw/zinc/55/66/93/570556693.db2.gz TUZKPELWNPLMOZ-GDNBJRDFSA-N -1 2 380.360 3.320 50 10 GGCALM O=C1[N-]C(=O)/C(=C/c2ccc(OCc3c(Cl)cccc3Cl)cc2)C(=O)N1 ZINC000002775450 1398318643 /nfs/dbraw/zinc/31/86/43/1398318643.db2.gz KUIUIZYUTDTKSS-UHFFFAOYSA-N -1 2 391.210 3.322 50 10 GGCALM O=C1[N-]C(=O)/C(=C\c2ccc(OCc3c(Cl)cccc3Cl)cc2)C(=O)N1 ZINC000002775450 1398318653 /nfs/dbraw/zinc/31/86/53/1398318653.db2.gz KUIUIZYUTDTKSS-UHFFFAOYSA-N -1 2 391.210 3.322 50 10 GGCALM Cc1ccc(N2C(=O)NC(=O)C(=CNc3ccc(C(=O)[O-])cc3)C2=O)cc1C ZINC000006276069 204173308 /nfs/dbraw/zinc/17/33/08/204173308.db2.gz BDDUGEVGAXZWAK-YBEGLDIGSA-N -1 2 379.372 3.421 50 10 GGCALM O=C1[N-]N(c2ccc(Cl)c(Cl)c2)C(=O)/C1=C/c1ccc(O)c([N+](=O)[O-])c1 ZINC000040394741 205063725 /nfs/dbraw/zinc/06/37/25/205063725.db2.gz CAHIBDAWQAMAMK-BJMVGYQFSA-N -1 2 394.170 3.069 50 10 GGCALM CC1=NN(c2ccc(C)cc2)C(=O)C1C=Nc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1[O-] ZINC000015134053 207047503 /nfs/dbraw/zinc/04/75/03/207047503.db2.gz ZGVCBXVQKAGXSG-ZROIWOOFSA-N -1 2 397.347 3.236 50 10 GGCALM C[C@@H](Oc1ccc(C=C2C(=O)NC(=O)N(c3ccccc3F)C2=O)cc1)C(=O)[O-] ZINC000015822115 207061882 /nfs/dbraw/zinc/06/18/82/207061882.db2.gz PUYWGECMOZMOFR-ZTMOJVSCSA-N -1 2 398.346 3.184 50 10 GGCALM O=C([O-])c1ccccc1NC=C1C(=O)NC(=O)N(c2cccc(Cl)c2)C1=O ZINC000005740936 570454659 /nfs/dbraw/zinc/45/46/59/570454659.db2.gz MJKMSOWAQWSIOA-LCYFTJDESA-N -1 2 385.763 3.457 50 10 GGCALM CC(C)c1ccc(N2C(=O)NC(=O)C(=Cc3ccc([O-])c([N+](=O)[O-])c3)C2=O)cc1 ZINC000012382987 1399040817 /nfs/dbraw/zinc/04/08/17/1399040817.db2.gz WOCQARJKTZSMCC-DHDCSXOGSA-N -1 2 395.371 3.090 50 10 GGCALM Cc1cccc(N2C(=O)NC(=O)C(=Cc3ccc(O[C@H](C)C(=O)[O-])cc3)C2=O)c1 ZINC000013809689 210091979 /nfs/dbraw/zinc/09/19/79/210091979.db2.gz NISXBIXFMSVWGO-GPLLRDDGSA-N -1 2 394.383 3.354 50 10 GGCALM O=C([O-])c1ccc(N2C(=O)NC(=O)C(=Cc3c[nH]c4ccccc34)C2=O)cc1 ZINC000005875757 136194954 /nfs/dbraw/zinc/19/49/54/136194954.db2.gz RROQLCSOQPNLTB-DHDCSXOGSA-N -1 2 375.340 3.373 50 10 GGCALM Cc1cc([N+](=O)[O-])c(-c2ccc(/C=C3\C(=O)[N-]C(=O)NC3=O)o2)cc1Cl ZINC000003043207 1398325936 /nfs/dbraw/zinc/32/59/36/1398325936.db2.gz OQYMTBSRWWCGHC-UHFFFAOYSA-N -1 2 375.724 3.406 50 10 GGCALM Cc1cc([N+](=O)[O-])c(-c2ccc(/C=C3/C(=O)[N-]C(=O)NC3=O)o2)cc1Cl ZINC000003043207 1398325942 /nfs/dbraw/zinc/32/59/42/1398325942.db2.gz OQYMTBSRWWCGHC-UHFFFAOYSA-N -1 2 375.724 3.406 50 10 GGCALM CC1=NN(c2ccccc2C)C(=O)C1C=Nc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1[O-] ZINC000008659846 221048972 /nfs/dbraw/zinc/04/89/72/221048972.db2.gz ULQMPVRCDTUQSL-UKTHLTGXSA-N -1 2 397.347 3.236 50 10 GGCALM O=C1NN(c2ccccc2)C(=O)/C1=C\c1ccc(-c2cc([N+](=O)[O-])ccc2[O-])o1 ZINC000013555413 221272508 /nfs/dbraw/zinc/27/25/08/221272508.db2.gz DJUUZXKLCIZGTG-WJDWOHSUSA-N -1 2 391.339 3.022 50 10 GGCALM CCCCN1C(=O)C(=CNc2ccc([NH+]3CCCCC3)cc2)C(=O)NC1=S ZINC000017207330 221380830 /nfs/dbraw/zinc/38/08/30/221380830.db2.gz PCNAAEBZVZZZGE-SAPNQHFASA-N -1 2 386.521 3.016 50 10 GGCALM Cc1cccc(N2C(=O)NC(=O)C(=Cc3ccc(O[C@@H](C)C(=O)[O-])cc3)C2=O)c1 ZINC000015823276 136171541 /nfs/dbraw/zinc/17/15/41/136171541.db2.gz NISXBIXFMSVWGO-HNEYUBDGSA-N -1 2 394.383 3.354 50 10 GGCALM CC(C)c1ccc(N2C(=O)NC(=O)C(=Cc3ccc(C(=O)[O-])cc3)C2=O)cc1 ZINC000002257529 570280506 /nfs/dbraw/zinc/28/05/06/570280506.db2.gz JLAKMSKCHPQDON-GZTJUZNOSA-N -1 2 378.384 3.175 50 10 GGCALM COc1ccc(C=C2C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc1C(=O)[O-] ZINC000033323891 570978755 /nfs/dbraw/zinc/97/87/55/570978755.db2.gz ORCGMXQRBUZCST-GDNBJRDFSA-N -1 2 380.356 3.209 50 10 GGCALM