smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name NC(O)=NS(=O)(=O)c1ccc(N)cc1 ZINC000000053961 181184421 /nfs/dbraw/zinc/18/44/21/181184421.db2.gz WVAKABMNNSMCDK-UHFFFAOYSA-N 0 2 215.234 -0.170 50 30 world BBEALN C=CCn1c(=O)c(C(C)=O)c(O)[nH]c1=S ZINC000000477893 166350313 /nfs/dbraw/zinc/35/03/13/166350313.db2.gz WVXPLRGGKFJXDJ-LURJTMIESA-N 0 2 226.257 -0.379 50 30 BBEALN C=CCn1c(=O)c(C(C)=O)c(O)[nH]c1=S ZINC000000477894 166350909 /nfs/dbraw/zinc/35/09/09/166350909.db2.gz WVXPLRGGKFJXDJ-ZCFIWIBFSA-N 0 2 226.257 -0.379 50 30 BBEALN O=C1NC(=O)C(=Nc2nccs2)C(=O)N1 ZINC000001958911 359591217 /nfs/dbraw/zinc/59/12/17/359591217.db2.gz BZYODKMXMAAGNO-UHFFFAOYSA-N 0 2 224.201 -0.418 50 30 BBEALN O=C(NCCO)/C(=N\O)c1ccccc1 ZINC000002250018 384129291 /nfs/dbraw/zinc/12/92/91/384129291.db2.gz LEJLBOQAEULYKA-XFXZXTDPSA-N 0 2 208.217 -0.027 50 30 BBEALN NNc1c2ccccc2c2nnc(N=[NH2+])[n-]c1-2 ZINC000002745834 181185667 /nfs/dbraw/zinc/18/56/67/181185667.db2.gz QEOPZCGBLJEKHY-VGOFMYFVSA-N 0 2 227.231 -0.151 50 30 BBEALN O=C1NC(=O)C(=NNc2ccccc2)C(=O)N1 ZINC000002819814 342727221 /nfs/dbraw/zinc/72/72/21/342727221.db2.gz RRKIMTQCCLGPHD-UHFFFAOYSA-N 0 2 232.199 -0.180 50 30 BBEALN C=CCNC(=O)CSc1nc(O)cc(=O)[nH]1 ZINC000005129562 166371796 /nfs/dbraw/zinc/37/17/96/166371796.db2.gz RHPBUJSNANEXLK-UHFFFAOYSA-N 0 2 241.272 -0.130 50 30 BBEALN O=C1NC(=O)C(=NNc2ccc(O)cc2)C(=O)N1 ZINC000006863164 342785051 /nfs/dbraw/zinc/78/50/51/342785051.db2.gz RUQAZIFVMVELJS-UHFFFAOYSA-N 0 2 248.198 -0.474 50 30 BBEALN CCOC(=O)C(C#N)N=Nc1nn[nH]n1 ZINC000009434459 170181395 /nfs/dbraw/zinc/18/13/95/170181395.db2.gz RMXGHRRSAYCDQS-XBXARRHUSA-N 0 2 209.169 -0.946 50 30 BBEALN Nc1nonc1/C(=N/O)NCc1cccnc1 ZINC000012374816 384317843 /nfs/dbraw/zinc/31/78/43/384317843.db2.gz LJAVKNLPIJIEJV-UHFFFAOYSA-N 0 2 234.219 -0.028 50 30 BBEALN C/N=C1\S[C@H](CC(N)=O)C(=O)N1C ZINC000012377714 346897000 /nfs/dbraw/zinc/89/70/00/346897000.db2.gz DLOKQSSIIBJMQB-DABSEOJVSA-N 0 2 201.251 -0.579 50 30 BBEALN C/N=C1\S[C@@H](CC(=O)NC)C(=O)N1C ZINC000012377724 191124908 /nfs/dbraw/zinc/12/49/08/191124908.db2.gz ZAIZHHMBPBZIQL-BTGOCNOASA-N 0 2 215.278 -0.318 50 30 BBEALN C/N=C1\S[C@H](CC(=O)NC)C(=O)N1C ZINC000012377725 370860357 /nfs/dbraw/zinc/86/03/57/370860357.db2.gz ZAIZHHMBPBZIQL-HUCCPSMASA-N 0 2 215.278 -0.318 50 30 BBEALN CN(C(N)=O)C(=O)c1c[nH]c(=O)c(C#N)c1 ZINC000012480562 172348802 /nfs/dbraw/zinc/34/88/02/172348802.db2.gz BQOBKBNNFFBVDD-UHFFFAOYSA-N 0 2 220.188 -0.603 50 30 BBEALN CNC(=O)C[C@@H]1S/C(=N\CCOC)NC1=O ZINC000012798280 173281893 /nfs/dbraw/zinc/28/18/93/173281893.db2.gz AYZNJLQBULYUFN-LURJTMIESA-N 0 2 245.304 -0.644 50 30 BBEALN CNC(=O)C[C@H]1S/C(=N\CCOC)NC1=O ZINC000012798288 173283447 /nfs/dbraw/zinc/28/34/47/173283447.db2.gz AYZNJLQBULYUFN-ZCFIWIBFSA-N 0 2 245.304 -0.644 50 30 BBEALN Cc1nonc1C1=NNC(=N\O)/C1=N\O ZINC000013810301 342872162 /nfs/dbraw/zinc/87/21/62/342872162.db2.gz XIUHTKHCIDAZCM-UHFFFAOYSA-N 0 2 210.153 -0.697 50 30 BBEALN O=C1NC(=O)C(=NNc2cccnc2)C(=O)N1 ZINC000015957069 342903762 /nfs/dbraw/zinc/90/37/62/342903762.db2.gz ROYLCVMZJYFWGK-UHFFFAOYSA-N 0 2 233.187 -0.785 50 30 BBEALN C/N=C1\S[C@@H](CC(N)=O)C(=O)N1C ZINC000016711638 347199664 /nfs/dbraw/zinc/19/96/64/347199664.db2.gz DLOKQSSIIBJMQB-DXVINJQZSA-N 0 2 201.251 -0.579 50 30 BBEALN C/N=C1\SC(CC(=O)NC(N)=O)C(=O)N1C ZINC000016711640 384716162 /nfs/dbraw/zinc/71/61/62/384716162.db2.gz YMOCTEYVGBOTDC-OFCSEPMJSA-N 0 2 244.276 -0.869 50 30 BBEALN C/N=C1\S[C@@H](CC(=O)NC(N)=O)C(=O)N1C ZINC000016711640 384716145 /nfs/dbraw/zinc/71/61/45/384716145.db2.gz YMOCTEYVGBOTDC-OFCSEPMJSA-N 0 2 244.276 -0.869 50 30 BBEALN C/N=C1\SC(CC(=O)NC(N)=O)C(=O)N1C ZINC000016711642 188170688 /nfs/dbraw/zinc/17/06/88/188170688.db2.gz YMOCTEYVGBOTDC-XWQJLGFASA-N 0 2 244.276 -0.869 50 30 BBEALN C/N=C1\S[C@H](CC(=O)NC(N)=O)C(=O)N1C ZINC000016711642 188170686 /nfs/dbraw/zinc/17/06/86/188170686.db2.gz YMOCTEYVGBOTDC-XWQJLGFASA-N 0 2 244.276 -0.869 50 30 BBEALN CC(=O)ON[C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-] ZINC000025628715 188356471 /nfs/dbraw/zinc/35/64/71/188356471.db2.gz UZPURUBLTOVTLR-ZETCQYMHSA-N 0 2 213.193 -0.527 50 30 BBEALN CC(=O)ON[C@H](Cc1c[nH]c[nH+]1)C(=O)[O-] ZINC000025628723 398125785 /nfs/dbraw/zinc/12/57/85/398125785.db2.gz UZPURUBLTOVTLR-SSDOTTSWSA-N 0 2 213.193 -0.527 50 30 BBEALN CC(=O)ON[C@H](Cc1c[nH+]c[nH]1)C(=O)[O-] ZINC000025628723 398125784 /nfs/dbraw/zinc/12/57/84/398125784.db2.gz UZPURUBLTOVTLR-SSDOTTSWSA-N 0 2 213.193 -0.527 50 30 BBEALN Nc1nnnn1/N=C/c1cc([N+](=O)[O-])ccc1O ZINC000038166326 384077792 /nfs/dbraw/zinc/07/77/92/384077792.db2.gz PPETWAZKRNBPRP-ONNFQVAWSA-N 0 2 249.190 -0.249 50 30 BBEALN Cc1c(C#N)n(CCCO)c(=O)[nH]c1=O ZINC000075278180 356937662 /nfs/dbraw/zinc/93/76/62/356937662.db2.gz LUGUJYSMMBTODZ-UHFFFAOYSA-N 0 2 209.205 -0.901 50 30 BBEALN N#Cc1ccc(NCc2n[nH]c(=O)[nH]2)nc1 ZINC000089794195 181124442 /nfs/dbraw/zinc/12/44/42/181124442.db2.gz UZOQDHPFTGEMAK-UHFFFAOYSA-N 0 2 216.204 -0.023 50 30 BBEALN Nc1nonc1/C(=N/O)N1CCOCC1 ZINC000100400412 384639416 /nfs/dbraw/zinc/63/94/16/384639416.db2.gz MCHLTVLEDZYRMX-CLFYSBASSA-N 0 2 213.197 -0.880 50 30 BBEALN C/N=C1/SC(CC(=O)NC(N)=O)C(=O)N1C ZINC000100635671 387471226 /nfs/dbraw/zinc/47/12/26/387471226.db2.gz YMOCTEYVGBOTDC-ZPQGCIFKSA-N 0 2 244.276 -0.869 50 30 BBEALN C/N=C1/S[C@@H](CC(=O)NC(N)=O)C(=O)N1C ZINC000100635671 387471215 /nfs/dbraw/zinc/47/12/15/387471215.db2.gz YMOCTEYVGBOTDC-ZPQGCIFKSA-N 0 2 244.276 -0.869 50 30 BBEALN C/N=C1/SC(CC(=O)NC(N)=O)C(=O)N1C ZINC000100635673 387471938 /nfs/dbraw/zinc/47/19/38/387471938.db2.gz YMOCTEYVGBOTDC-PJHOHKLRSA-N 0 2 244.276 -0.869 50 30 BBEALN C/N=C1/S[C@H](CC(=O)NC(N)=O)C(=O)N1C ZINC000100635673 387471934 /nfs/dbraw/zinc/47/19/34/387471934.db2.gz YMOCTEYVGBOTDC-PJHOHKLRSA-N 0 2 244.276 -0.869 50 30 BBEALN C/N=C1/S[C@@H](CC(N)=O)C(=O)N1C ZINC000102962856 188323633 /nfs/dbraw/zinc/32/36/33/188323633.db2.gz DLOKQSSIIBJMQB-IERUFHHLSA-N 0 2 201.251 -0.579 50 30 BBEALN C/N=C1/S[C@H](CC(N)=O)C(=O)N1C ZINC000102962858 410869380 /nfs/dbraw/zinc/86/93/80/410869380.db2.gz DLOKQSSIIBJMQB-OAGKIGKNSA-N 0 2 201.251 -0.579 50 30 BBEALN Cn1ccnc(NC/C([O-])=[NH+]/CC2CC2)c1=O ZINC000329420418 412134024 /nfs/dbraw/zinc/13/40/24/412134024.db2.gz FESRHBUUPWQYRA-UHFFFAOYSA-N 0 2 236.275 0.559 50 30 BBEALN C=CCN1C(=O)C(=NO)c2cccc(Cl)c21 ZINC000334159452 136265100 /nfs/dbraw/zinc/26/51/00/136265100.db2.gz YQGKXMINKPZGER-UHFFFAOYSA-O 0 2 237.666 -0.356 50 30 BBEALN