smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=CCN1C(=O)C(=O)N(CC(=O)NCC[N-]S(=O)(=O)c2sc(=O)[nH]c2C)C1=O ZINC000502001162 1067700393 /nfs/dbraw/zinc/70/03/93/1067700393.db2.gz SNQUWWYTDIGFIW-UHFFFAOYSA-N -1 1 431.452 -1.472 20 30 IAEDMM COc1cc(C=NNS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)ccc1OCC(=O)[O-] ZINC000755805831 1068298105 /nfs/dbraw/zinc/29/81/05/1068298105.db2.gz WNMWMTOAAYRNNO-UHFFFAOYSA-N -1 1 426.407 -1.132 20 30 IAEDMM COc1ccc(C=NNS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)c(OCC(=O)[O-])c1 ZINC000771898186 1068014115 /nfs/dbraw/zinc/01/41/15/1068014115.db2.gz VYHPMQMIDHKRSF-UHFFFAOYSA-N -1 1 426.407 -1.132 20 30 IAEDMM N#Cc1ncn(CC[N-]C(=O)C(F)(F)C(F)(F)C(=O)NCCn2cnc(C#N)n2)n1 ZINC000804620373 1068025987 /nfs/dbraw/zinc/02/59/87/1068025987.db2.gz NBLRCLLQLFQINB-UHFFFAOYSA-N -1 1 428.310 -1.184 20 30 IAEDMM N#C[C@H](Nc1ccc(I)c(-c2nn[n-]n2)c1S(N)(=O)=O)C(N)=O ZINC001170537223 1068031367 /nfs/dbraw/zinc/03/13/67/1068031367.db2.gz CJKAXEBWWWHPRJ-LURJTMIESA-N -1 1 448.206 -1.092 20 30 IAEDMM N#C[C@H](Nc1ccc(I)c(-c2nnn[n-]2)c1S(N)(=O)=O)C(N)=O ZINC001170537223 1068031352 /nfs/dbraw/zinc/03/13/52/1068031352.db2.gz CJKAXEBWWWHPRJ-LURJTMIESA-N -1 1 448.206 -1.092 20 30 IAEDMM N#C[C@@H](Nc1ccc(I)c(-c2nn[n-]n2)c1S(N)(=O)=O)C(N)=O ZINC001170537226 1068031034 /nfs/dbraw/zinc/03/10/34/1068031034.db2.gz CJKAXEBWWWHPRJ-ZCFIWIBFSA-N -1 1 448.206 -1.092 20 30 IAEDMM N#C[C@@H](Nc1ccc(I)c(-c2nnn[n-]2)c1S(N)(=O)=O)C(N)=O ZINC001170537226 1068031023 /nfs/dbraw/zinc/03/10/23/1068031023.db2.gz CJKAXEBWWWHPRJ-ZCFIWIBFSA-N -1 1 448.206 -1.092 20 30 IAEDMM CCOC(=O)CO/N=C(\C(=O)NCCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)[O-])c1cc[nH]n1 ZINC001177264282 1068067118 /nfs/dbraw/zinc/06/71/18/1068067118.db2.gz ZQVYGBHCLXAYFG-YVZFFWDNSA-N -1 1 449.424 -1.265 20 30 IAEDMM Nc1nc(=O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3N)c2n1C(=O)CCC(=O)C1=CC=C[CH]1 ZINC001184244570 1068088773 /nfs/dbraw/zinc/08/87/73/1068088773.db2.gz ROLJMVUTXPUZMJ-VBVJRUAFSA-N -1 1 429.413 -1.557 20 30 IAEDMM CC(C)(C)OC(=O)N1CCC(S(=O)(=O)[N-][C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO)CC1 ZINC001185777034 1068092509 /nfs/dbraw/zinc/09/25/09/1068092509.db2.gz FDHXTWWZVWYLEC-REWJHTLYSA-N -1 1 426.488 -2.052 20 30 IAEDMM CC(=O)N1CCC[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)N([O-])C(=N)c1nonc1N ZINC001186663076 1068101893 /nfs/dbraw/zinc/10/18/93/1068101893.db2.gz TXZMUBFQMWKIQP-QWRGUYRKSA-N -1 1 436.429 -1.687 20 30 IAEDMM O=C[C@H]([N-]S(=O)(=O)c1cc(F)c(F)cc1Br)[C@@H](O)[C@H](O)[C@H](O)CO ZINC001186728088 1068102429 /nfs/dbraw/zinc/10/24/29/1068102429.db2.gz DPUWONHQLRHOGN-LUTQBAROSA-N -1 1 434.211 -1.352 20 30 IAEDMM CCCCCCCCS(=O)(=O)N[C@H]1[C@H](O)O[C@H](COS(=O)(=O)[O-])[C@@H](O)[C@@H]1O ZINC001188030432 1068106969 /nfs/dbraw/zinc/10/69/69/1068106969.db2.gz NCLVJSMEVRVLDS-DHGKCCLASA-N -1 1 435.517 -1.107 20 30 IAEDMM CCCCCCCCS(=O)(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](COS(=O)(=O)[O-])O[C@@H]1O ZINC001188030433 1068106879 /nfs/dbraw/zinc/10/68/79/1068106879.db2.gz NCLVJSMEVRVLDS-KSTCHIGDSA-N -1 1 435.517 -1.107 20 30 IAEDMM O=C[C@H]([N-]S(=O)(=O)c1cc(F)c(Br)c(F)c1)[C@@H](O)[C@H](O)[C@H](O)CO ZINC001189052281 1068108740 /nfs/dbraw/zinc/10/87/40/1068108740.db2.gz GPZPILWCHRAFFJ-LUTQBAROSA-N -1 1 434.211 -1.352 20 30 IAEDMM O=C[C@H]([N-]S(=O)(=O)c1cc(Br)cnc1Cl)[C@@H](O)[C@H](O)[C@H](O)CO ZINC001198546898 1068134139 /nfs/dbraw/zinc/13/41/39/1068134139.db2.gz YNOWHFIRPSVOES-MVHNUAHISA-N -1 1 433.664 -1.582 20 30 IAEDMM C=C[C@H](O)C[NH2+][C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nc(=O)c([O-])nn3C)CS[C@H]12 ZINC001253610382 1068455740 /nfs/dbraw/zinc/45/57/40/1068455740.db2.gz DOYZLXQDPTYGAS-ATEUNZGCSA-N -1 1 441.491 -1.680 20 30 IAEDMM C=C[C@H](O)C[NH2+][C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nc(=O)c(=O)[n-]n3C)CS[C@H]12 ZINC001253610382 1068455734 /nfs/dbraw/zinc/45/57/34/1068455734.db2.gz DOYZLXQDPTYGAS-ATEUNZGCSA-N -1 1 441.491 -1.680 20 30 IAEDMM C=C[C@@H](O)C[NH2+][C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nc(=O)c([O-])nn3C)CS[C@H]12 ZINC001253610388 1068456624 /nfs/dbraw/zinc/45/66/24/1068456624.db2.gz DOYZLXQDPTYGAS-RFXMVYNHSA-N -1 1 441.491 -1.680 20 30 IAEDMM C=C[C@@H](O)C[NH2+][C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nc(=O)c(=O)[n-]n3C)CS[C@H]12 ZINC001253610388 1068456613 /nfs/dbraw/zinc/45/66/13/1068456613.db2.gz DOYZLXQDPTYGAS-RFXMVYNHSA-N -1 1 441.491 -1.680 20 30 IAEDMM N#Cc1ccc(CS(=O)(=O)N[C@H]2[C@H](O)O[C@H](COS(=O)(=O)[O-])[C@@H](O)[C@@H]2O)cc1 ZINC001260048753 1068475203 /nfs/dbraw/zinc/47/52/03/1068475203.db2.gz XDWOVTIFJQTRLB-DHGKCCLASA-N -1 1 438.436 -2.395 20 30 IAEDMM N#Cc1ccc(CS(=O)(=O)N[C@@H]2[C@@H](O)[C@H](O)[C@@H](COS(=O)(=O)[O-])O[C@@H]2O)cc1 ZINC001260048754 1068475267 /nfs/dbraw/zinc/47/52/67/1068475267.db2.gz XDWOVTIFJQTRLB-KSTCHIGDSA-N -1 1 438.436 -2.395 20 30 IAEDMM O=C[C@H]([N-]S(=O)(=O)c1cc(Br)c(F)cc1F)[C@@H](O)[C@H](O)[C@H](O)CO ZINC001260331930 1068476193 /nfs/dbraw/zinc/47/61/93/1068476193.db2.gz ZVHRSOZVDAKQIZ-LUTQBAROSA-N -1 1 434.211 -1.352 20 30 IAEDMM