smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cn2c(nc3c2c(=O)[nH]c(=O)n3C)[nH]1 ZINC000000039840 344057327 /nfs/dbraw/zinc/05/73/27/344057327.db2.gz AQVWVWNEWBXFLK-UHFFFAOYSA-N 0 1 219.204 -0.489 50 0 BBAAMN Nc1ncnc2[nH]c(N3CCOCC3)nc21 ZINC000000058299 181808102 /nfs/dbraw/zinc/80/81/02/181808102.db2.gz RTPOPGGQABIWPE-UHFFFAOYSA-N 0 1 220.236 -0.228 50 0 BBAAMN CN1CCN(c2nc3ncnc(N)c3[nH]2)CC1 ZINC000000130101 173094718 /nfs/dbraw/zinc/09/47/18/173094718.db2.gz LUTGCGULTKTAQZ-UHFFFAOYSA-N 0 1 233.279 -0.313 50 0 BBAAMN Nc1n[nH]c(N[C@H]2CCCCNC2=O)n1 ZINC000000141585 359616907 /nfs/dbraw/zinc/61/69/07/359616907.db2.gz HCQGCDGUHVAKKY-YFKPBYRVSA-N 0 1 210.241 -0.533 50 0 BBAAMN Nc1n[nH]c(N[C@@H]2CCCCNC2=O)n1 ZINC000000141587 346401174 /nfs/dbraw/zinc/40/11/74/346401174.db2.gz HCQGCDGUHVAKKY-RXMQYKEDSA-N 0 1 210.241 -0.533 50 0 BBAAMN O=c1cnn(Cc2ccccc2)c(=O)[nH]1 ZINC000000146377 183008286 /nfs/dbraw/zinc/00/82/86/183008286.db2.gz ODZYNEQCDJBCAX-UHFFFAOYSA-N 0 1 203.201 -0.020 50 0 BBAAMN C[NH+]1CCN(C(=O)CCC(=O)[O-])CC1 ZINC000000174891 173065810 /nfs/dbraw/zinc/06/58/10/173065810.db2.gz NZTQZEIZMMJXFG-UHFFFAOYSA-N 0 1 200.238 -0.375 50 0 BBAAMN CN1CCN(c2cc(N)nc(N)n2)CC1 ZINC000000205303 536419635 /nfs/dbraw/zinc/41/96/35/536419635.db2.gz RBHNSRTVBDSNLG-UHFFFAOYSA-N 0 1 208.269 -0.607 50 0 in-vivo BBAAMN Cn1nnc([C@H](O)CN2CCCCC2)n1 ZINC000000248343 383847658 /nfs/dbraw/zinc/84/76/58/383847658.db2.gz NCBVSLOXTMCZBR-MRVPVSSYSA-N 0 1 211.269 -0.271 50 0 BBAAMN OCCN1CCOCCOCCOCC1 ZINC000000254786 183075371 /nfs/dbraw/zinc/07/53/71/183075371.db2.gz RBXXDEGANOJRCD-UHFFFAOYSA-N 0 1 219.281 -0.656 50 0 BBAAMN CC(C)n1c2c([nH]c1=NN)n(C)c(=O)[nH]c2=O ZINC000000265492 344669089 /nfs/dbraw/zinc/66/90/89/344669089.db2.gz HBDZLDQRGGGEFW-UHFFFAOYSA-N 0 1 238.251 -0.710 50 0 BBAAMN CC(=O)NC1(NC(C)=O)CCN(C)CC1 ZINC000000268611 346406381 /nfs/dbraw/zinc/40/63/81/346406381.db2.gz ZMQWESMITKWSJO-UHFFFAOYSA-N 0 1 213.281 -0.320 50 0 BBAAMN CNc1nc2[nH]c(=O)c(C)nc2c(=O)[nH]1 ZINC000000339488 384313349 /nfs/dbraw/zinc/31/33/49/384313349.db2.gz SQUBCKZHFMXHPO-UHFFFAOYSA-N 0 1 207.193 -0.643 50 0 BBAAMN CCCn1c2c([nH]c1=NN)n(C)c(=O)[nH]c2=O ZINC000000369439 342685229 /nfs/dbraw/zinc/68/52/29/342685229.db2.gz KUDFPGQTFQHHEF-UHFFFAOYSA-N 0 1 238.251 -0.881 50 0 BBAAMN COC(=O)[C@@H]1CS(=O)(=O)CCC1=O ZINC000000385874 344740501 /nfs/dbraw/zinc/74/05/01/344740501.db2.gz PEAMFEKPZHQAII-RXMQYKEDSA-N 0 1 206.219 -0.837 50 0 BBAAMN OCCN(CCO)c1ncnc2[nH]cnc21 ZINC000000393982 183067742 /nfs/dbraw/zinc/06/77/42/183067742.db2.gz HDFTZBLKBXGFGD-UHFFFAOYSA-N 0 1 223.236 -0.856 50 0 in-vitro BBAAMN Cc1[nH]c2nc3c(c(=O)[nH]c(=O)n3C)n2c1C ZINC000000487083 397815741 /nfs/dbraw/zinc/81/57/41/397815741.db2.gz YTHLKOGZLKLYCL-UHFFFAOYSA-N 0 1 233.231 -0.181 50 0 BBAAMN CN(C)C(=O)CCNc1n[nH]c(=S)[nH]c1=O ZINC000000496279 172361437 /nfs/dbraw/zinc/36/14/37/172361437.db2.gz CVUTVVCZJGAHOW-UHFFFAOYSA-N 0 1 243.292 -0.282 50 0 BBAAMN Nc1ncnc2[nH]c(SC[C@H](O)CO)nc21 ZINC000000517421 385389199 /nfs/dbraw/zinc/38/91/99/385389199.db2.gz XJVOSYMOSHKGQT-SCSAIBSYSA-N 0 1 241.276 -0.620 50 0 BBAAMN Nc1ncnc2[nH]c(SC[C@@H](O)CO)nc21 ZINC000000517422 385382026 /nfs/dbraw/zinc/38/20/26/385382026.db2.gz XJVOSYMOSHKGQT-BYPYZUCNSA-N 0 1 241.276 -0.620 50 0 BBAAMN CCOC(=O)Nc1c(N)nc(N)[nH]c1=O ZINC000000967240 170243056 /nfs/dbraw/zinc/24/30/56/170243056.db2.gz DSYCIBOZIQZJLR-UHFFFAOYSA-N 0 1 213.197 -0.497 50 0 BBAAMN CN(C)c1[nH]c(=O)nc2[nH]c(=O)cnc21 ZINC000001008980 350977384 /nfs/dbraw/zinc/97/73/84/350977384.db2.gz NJGQPFQTQXMHBX-UHFFFAOYSA-N 0 1 207.193 -0.928 50 0 BBAAMN COC(=O)[C@H](C)Nc1n[nH]c(=S)[nH]c1=O ZINC000001044168 346432256 /nfs/dbraw/zinc/43/22/56/346432256.db2.gz LFMGWEOWDALJJD-VKHMYHEASA-N 0 1 230.249 -0.199 50 0 BBAAMN COC(=O)[C@@H](C)Nc1n[nH]c(=S)[nH]c1=O ZINC000001044169 346432199 /nfs/dbraw/zinc/43/21/99/346432199.db2.gz LFMGWEOWDALJJD-GSVOUGTGSA-N 0 1 230.249 -0.199 50 0 BBAAMN O=C(C[C@@H]1SC(=O)NC1=O)N1CCOCC1 ZINC000001191355 343270334 /nfs/dbraw/zinc/27/03/34/343270334.db2.gz IZFFXRBGTCDXEO-LURJTMIESA-N 0 1 244.272 -0.413 50 0 BBAAMN O=C(C[C@H]1SC(=O)NC1=O)N1CCOCC1 ZINC000001191358 343270315 /nfs/dbraw/zinc/27/03/15/343270315.db2.gz IZFFXRBGTCDXEO-ZCFIWIBFSA-N 0 1 244.272 -0.413 50 0 BBAAMN CC(C)C[N@H+]1CCNC(=O)[C@H]1CC(=O)[O-] ZINC000001236602 342698621 /nfs/dbraw/zinc/69/86/21/342698621.db2.gz VBMLEMPUUKCWEB-MRVPVSSYSA-N 0 1 214.265 -0.083 50 0 BBAAMN CC(C)C[N@H+]1CCNC(=O)[C@@H]1CC(=O)[O-] ZINC000001236604 342698751 /nfs/dbraw/zinc/69/87/51/342698751.db2.gz VBMLEMPUUKCWEB-QMMMGPOBSA-N 0 1 214.265 -0.083 50 0 BBAAMN On1cc(C(=S)N2CCOCC2)nn1 ZINC000001417909 346040898 /nfs/dbraw/zinc/04/08/98/346040898.db2.gz REWDUMGABHGPFD-UHFFFAOYSA-N 0 1 214.250 -0.477 50 0 BBAAMN Nc1no[n+]([O-])c1C(=O)Nc1ccccc1N ZINC000001424246 353707461 /nfs/dbraw/zinc/70/74/61/353707461.db2.gz MQVXKWSEIMWHII-UHFFFAOYSA-N 0 1 235.203 -0.275 50 0 BBAAMN Nc1nc2[nH]c(Br)nc2c(=O)[nH]1 ZINC000001511379 355907309 /nfs/dbraw/zinc/90/73/09/355907309.db2.gz CRYCZDRIXVHNQB-UHFFFAOYSA-N 0 1 230.025 -0.009 50 0 in-vitro BBAAMN Nc1nc2[n-]c(Br)nc2c(=O)[nH]1 ZINC000001511379 355907304 /nfs/dbraw/zinc/90/73/04/355907304.db2.gz CRYCZDRIXVHNQB-UHFFFAOYSA-N 0 1 230.025 -0.009 50 0 in-vitro BBAAMN NC(=O)CSc1nc2c(ncnc2N)[nH]1 ZINC000001513677 181240535 /nfs/dbraw/zinc/24/05/35/181240535.db2.gz LZGZHYMVMFIEIY-UHFFFAOYSA-N 0 1 224.249 -0.488 50 0 in-vitro BBAAMN [NH3+]CCCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)[O-] ZINC000001532770 181372197 /nfs/dbraw/zinc/37/21/97/181372197.db2.gz CCLQKVKJOGVQLU-QMMMGPOBSA-N 0 1 240.263 -0.740 50 0 endogenous,in-man BBAAMN NCC(=O)N[C@H](Cc1ccccc1)C(N)=O ZINC000001575522 181354032 /nfs/dbraw/zinc/35/40/32/181354032.db2.gz PSPZOKPNYCSKSW-SECBINFHSA-N 0 1 221.260 -0.842 50 0 BBAAMN NCC(=O)N[C@@H](Cc1ccccc1)C(N)=O ZINC000001605336 181354561 /nfs/dbraw/zinc/35/45/61/181354561.db2.gz PSPZOKPNYCSKSW-VIFPVBQESA-N 0 1 221.260 -0.842 50 0 BBAAMN C[N@@H+](CC(=O)[O-])[C@@H]1CCS(=O)(=O)C1 ZINC000001818802 342712671 /nfs/dbraw/zinc/71/26/71/342712671.db2.gz YKGBSBFRRDPBPB-ZCFIWIBFSA-N 0 1 207.251 -0.810 50 0 BBAAMN COC(=O)c1[nH]c(=O)[nH]c(=O)c1Cl ZINC000001847081 342712915 /nfs/dbraw/zinc/71/29/15/342712915.db2.gz XDXHOMYOYYIQHJ-UHFFFAOYSA-N 0 1 204.569 -0.085 50 0 BBAAMN CC(C)[N@H+]1CCNC(=O)[C@H]1CC(=O)[O-] ZINC000001926642 383940246 /nfs/dbraw/zinc/94/02/46/383940246.db2.gz NJZMHNHROHOKDK-SSDOTTSWSA-N 0 1 200.238 -0.330 50 0 BBAAMN CC(C)[N@H+]1CCNC(=O)[C@@H]1CC(=O)[O-] ZINC000001926644 383940870 /nfs/dbraw/zinc/94/08/70/383940870.db2.gz NJZMHNHROHOKDK-ZETCQYMHSA-N 0 1 200.238 -0.330 50 0 BBAAMN [NH3+][C@H]1C(=O)N2C(C(=O)[O-])=C(Cl)CS[C@@H]12 ZINC000002003375 342714060 /nfs/dbraw/zinc/71/40/60/342714060.db2.gz OQSAFIZCBAZPMY-DZSWIPIPSA-N 0 1 234.664 -0.236 50 0 BBAAMN [NH3+][C@H]1C(=O)N2C(C(=O)[O-])=C(Cl)CS[C@H]12 ZINC000002003376 342714105 /nfs/dbraw/zinc/71/41/05/342714105.db2.gz OQSAFIZCBAZPMY-BBIVZNJYSA-N 0 1 234.664 -0.236 50 0 BBAAMN [NH3+][C@@H]1C(=O)N2C(C(=O)[O-])=C(Cl)CS[C@@H]12 ZINC000002003378 342714278 /nfs/dbraw/zinc/71/42/78/342714278.db2.gz OQSAFIZCBAZPMY-CVYQJGLWSA-N 0 1 234.664 -0.236 50 0 BBAAMN [NH3+][C@@H]1C(=O)N2C(C(=O)[O-])=C(Cl)CS[C@H]12 ZINC000002003379 342714280 /nfs/dbraw/zinc/71/42/80/342714280.db2.gz OQSAFIZCBAZPMY-AWFVSMACSA-N 0 1 234.664 -0.236 50 0 in-vitro BBAAMN O=S(=O)([O-])CCC[NH+]1CCOCC1 ZINC000002004377 342714066 /nfs/dbraw/zinc/71/40/66/342714066.db2.gz DVLFYONBTKHTER-UHFFFAOYSA-N 0 1 209.267 -0.404 50 0 in-vivo BBAAMN CC1=C(C(=O)[O-])N2C(=O)[C@H]([NH3+])[C@@H]2SC1 ZINC000002012927 168080603 /nfs/dbraw/zinc/08/06/03/168080603.db2.gz NVIAYEIXYQCDAN-FFWSUHOLSA-N 0 1 214.246 -0.413 50 0 BBAAMN CC1=C(C(=O)[O-])N2C(=O)[C@H]([NH3+])[C@H]2SC1 ZINC000002169124 168080344 /nfs/dbraw/zinc/08/03/44/168080344.db2.gz NVIAYEIXYQCDAN-MHTLYPKNSA-N 0 1 214.246 -0.413 50 0 BBAAMN CC1=C(C(=O)[O-])N2C(=O)[C@@H]([NH3+])[C@@H]2SC1 ZINC000002169125 168080471 /nfs/dbraw/zinc/08/04/71/168080471.db2.gz NVIAYEIXYQCDAN-FBCQKBJTSA-N 0 1 214.246 -0.413 50 0 BBAAMN CC1=C(C(=O)[O-])N2C(=O)[C@@H]([NH3+])[C@H]2SC1 ZINC000002169127 168080207 /nfs/dbraw/zinc/08/02/07/168080207.db2.gz NVIAYEIXYQCDAN-CLZZGJSISA-N 0 1 214.246 -0.413 50 0 in-vitro BBAAMN COC(=O)[C@H]1CS(=O)(=O)CCC1=O ZINC000002184133 388587935 /nfs/dbraw/zinc/58/79/35/388587935.db2.gz PEAMFEKPZHQAII-YFKPBYRVSA-N 0 1 206.219 -0.837 50 0 BBAAMN Nc1nonc1-c1n[nH]c(-c2nonc2N)n1 ZINC000002308577 398282489 /nfs/dbraw/zinc/28/24/89/398282489.db2.gz FRGIXFDKYSYJKD-UHFFFAOYSA-N 0 1 235.167 -0.931 50 0 BBAAMN CN(C)S(=O)(=O)N(C)C1CCN(C)CC1 ZINC000002329302 369119071 /nfs/dbraw/zinc/11/90/71/369119071.db2.gz DXPOUKMBLZPFBO-UHFFFAOYSA-N 0 1 235.353 -0.181 50 0 BBAAMN NCCNC1=NS(=O)(=O)c2ccccc21 ZINC000002379963 181395787 /nfs/dbraw/zinc/39/57/87/181395787.db2.gz VJWYGEVHEKWEQZ-UHFFFAOYSA-N 0 1 225.273 -0.316 50 0 BBAAMN CC(C)[NH+]1CCN(C(=O)C(=O)[O-])CC1 ZINC000002456662 187245562 /nfs/dbraw/zinc/24/55/62/187245562.db2.gz BYXGTFSMLRAQMD-UHFFFAOYSA-N 0 1 200.238 -0.376 50 0 BBAAMN O=C(NCCOCCO)C(F)(F)F ZINC000002565735 182195699 /nfs/dbraw/zinc/19/56/99/182195699.db2.gz RNRCOGKAZKSKNB-UHFFFAOYSA-N 0 1 201.144 -0.326 50 0 BBAAMN OCCOCCNc1ncnc2[nH]cnc21 ZINC000002719613 183086127 /nfs/dbraw/zinc/08/61/27/183086127.db2.gz UYXHZMSJRMCVFC-UHFFFAOYSA-N 0 1 223.236 -0.226 50 0 BBAAMN NC(=O)NN1C(=O)c2ccccc2C1=O ZINC000002768361 181259988 /nfs/dbraw/zinc/25/99/88/181259988.db2.gz HIAOQXHOJDVVLL-UHFFFAOYSA-N 0 1 205.173 -0.134 50 0 BBAAMN N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1N ZINC000003124783 181207898 /nfs/dbraw/zinc/20/78/98/181207898.db2.gz PNKBMYSSZZRQHP-IUYQGCFVSA-N 0 1 207.280 -0.991 50 0 BBAAMN C[N@@H+](CC(=O)[O-])[C@H]1CCS(=O)(=O)C1 ZINC000003163185 342731067 /nfs/dbraw/zinc/73/10/67/342731067.db2.gz YKGBSBFRRDPBPB-LURJTMIESA-N 0 1 207.251 -0.810 50 0 BBAAMN COc1ccc(CNCC(O)O)cc1O ZINC000003848585 188161033 /nfs/dbraw/zinc/16/10/33/188161033.db2.gz XCMKAJLQZLXOQI-UHFFFAOYSA-N 0 1 213.233 -0.199 50 0 BBAAMN O=C(NCCc1cnc[nH]1)C1=NC=NC1 ZINC000003851933 182212065 /nfs/dbraw/zinc/21/20/65/182212065.db2.gz ZNAYTNCFBYRIDC-UHFFFAOYSA-N 0 1 205.221 -0.449 50 0 BBAAMN O=C(Cn1cncn1)NCCc1cnc[nH]1 ZINC000004002412 527407577 /nfs/dbraw/zinc/40/75/77/527407577.db2.gz ZOXUMCCOFWWJAF-UHFFFAOYSA-N 0 1 220.236 -0.640 50 0 BBAAMN N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1N ZINC000004136141 181208079 /nfs/dbraw/zinc/20/80/79/181208079.db2.gz PNKBMYSSZZRQHP-QWWZWVQMSA-N 0 1 207.280 -0.991 50 0 BBAAMN CN(C)S(=O)(=O)NCCN1CCCCC1 ZINC000004216598 387427232 /nfs/dbraw/zinc/42/72/32/387427232.db2.gz BTWKMIXKMIAWBX-UHFFFAOYSA-N 0 1 235.353 -0.132 50 0 BBAAMN O=C([O-])[C@H]1CCC[N@H+]1[C@@H]1CCS(=O)(=O)C1 ZINC000004219048 342744670 /nfs/dbraw/zinc/74/46/70/342744670.db2.gz JRTXZCHACQZANY-HTQZYQBOSA-N 0 1 233.289 -0.278 50 0 BBAAMN O=C([O-])[C@@H]1CCC[N@H+]1[C@@H]1CCS(=O)(=O)C1 ZINC000004219049 342744566 /nfs/dbraw/zinc/74/45/66/342744566.db2.gz JRTXZCHACQZANY-SFYZADRCSA-N 0 1 233.289 -0.278 50 0 BBAAMN O=S1(=O)C[C@H]2NC(=S)S[C@@H]2C1 ZINC000004226895 342744913 /nfs/dbraw/zinc/74/49/13/342744913.db2.gz HQOFSAQOYHIVLO-QWWZWVQMSA-N 0 1 209.317 -0.227 50 0 BBAAMN O=S1(=O)C[C@H]2NC(=S)S[C@H]2C1 ZINC000004226897 342744814 /nfs/dbraw/zinc/74/48/14/342744814.db2.gz HQOFSAQOYHIVLO-DMTCNVIQSA-N 0 1 209.317 -0.227 50 0 BBAAMN O=S1(=O)C[C@@H]2SC(=S)N[C@H]2C1 ZINC000004226898 182914053 /nfs/dbraw/zinc/91/40/53/182914053.db2.gz HQOFSAQOYHIVLO-IMJSIDKUSA-N 0 1 209.317 -0.227 50 0 BBAAMN NC(=O)CSc1nc2[nH]ncc2c(=O)[nH]1 ZINC000004249556 181240184 /nfs/dbraw/zinc/24/01/84/181240184.db2.gz XJUISIULWMQOFP-UHFFFAOYSA-N 0 1 225.233 -0.776 50 0 BBAAMN Nc1nc(N)c(Br)c(=O)[nH]1 ZINC000004301144 342746602 /nfs/dbraw/zinc/74/66/02/342746602.db2.gz NLKHCTSHGBTJTH-UHFFFAOYSA-N 0 1 205.015 -0.303 50 0 in-vitro BBAAMN Cc1cnc(C(=O)Nc2nn[nH]n2)cn1 ZINC000004324685 346600375 /nfs/dbraw/zinc/60/03/75/346600375.db2.gz UFRVVLAWGLMXSD-UHFFFAOYSA-N 0 1 205.181 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