smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=c1cc(-c2ccccc2)nc(CO)[n-]1 ZINC000072207439 259315185 /nfs/dbraw/zinc/31/51/85/259315185.db2.gz BCHLKHFKUWRJIT-UHFFFAOYSA-N -1 1 202.213 0.929 40 0 BCABMM O=c1cc(-c2cccs2)nc(CO)[n-]1 ZINC000072209923 259316031 /nfs/dbraw/zinc/31/60/31/259316031.db2.gz PFNOEYXYIWLDLU-UHFFFAOYSA-N -1 1 208.242 0.991 40 0 BCABMM O=C1C=C([O-])N[P@@](=O)(Oc2ccccc2)N1 ZINC000001563912 342703207 /nfs/dbraw/zinc/70/32/07/342703207.db2.gz IISNIWNEDCJYQN-UHFFFAOYSA-N -1 1 240.155 0.810 40 0 BCABMM N[C@H](Cc1ccccc1)S(=O)(=O)[O-] ZINC000001678916 342708544 /nfs/dbraw/zinc/70/85/44/342708544.db2.gz SGQNQSMBVAPURM-QMMMGPOBSA-N -1 1 201.247 0.402 40 0 BCABMM O=S(=O)([O-])c1cnccc1N1CCCC1 ZINC000072210682 259317531 /nfs/dbraw/zinc/31/75/31/259317531.db2.gz IOOZWACGZLEJFI-UHFFFAOYSA-N -1 1 228.273 0.929 40 0 BCABMM CC1(C)Cc2c([nH]c3nc(=O)[n-]c(NN)c23)CO1 ZINC000005415223 342763308 /nfs/dbraw/zinc/76/33/08/342763308.db2.gz XLYIEYXLNQDUGF-UHFFFAOYSA-N -1 1 249.274 0.388 40 0 BCABMM Nc1nc(NCc2ccco2)cc(=O)[nH]1 ZINC000016991593 342918685 /nfs/dbraw/zinc/91/86/85/342918685.db2.gz JXRKASBRUBSKQC-UHFFFAOYSA-N -1 1 206.205 0.557 40 0 BCABMM CC(C)N(C(=O)CN1CC(C(=O)[O-])C1)C(C)C ZINC000071173546 343237000 /nfs/dbraw/zinc/23/70/00/343237000.db2.gz BVXBMYCKERSZNB-UHFFFAOYSA-N -1 1 242.319 0.648 40 0 BCABMM CC/C=C/C1(CC)C(=O)[N-]C(=O)NC1=O ZINC000001710276 187301794 /nfs/dbraw/zinc/30/17/94/187301794.db2.gz PIHJKKFDZYSUTL-AATRIKPKSA-N -1 1 210.233 0.715 40 0 BCABMM C[C@H]1CCCCC12C(=O)[N-]C(=O)NC2=O ZINC000001707325 346470065 /nfs/dbraw/zinc/47/00/65/346470065.db2.gz MOJQTXMYIYJFBE-LURJTMIESA-N -1 1 210.233 0.549 40 0 BCABMM Cn1ccc(C(=O)[C@@H](N)CCC(=O)[O-])c1 ZINC000016698141 362909393 /nfs/dbraw/zinc/90/93/93/362909393.db2.gz IKRPSCMYOHZGKT-QMMMGPOBSA-N -1 1 210.233 0.400 40 0 BCABMM Cc1ncc(CNC(C)(C)[P@](=O)([O-])O)cn1 ZINC000218774172 180150497 /nfs/dbraw/zinc/15/04/97/180150497.db2.gz VSCPPFJUPWXXAA-UHFFFAOYSA-N -1 1 245.219 0.788 40 0 BCABMM Cc1ncc(C[NH2+]C(C)(C)P(=O)([O-])[O-])cn1 ZINC000218774172 180150499 /nfs/dbraw/zinc/15/04/99/180150499.db2.gz VSCPPFJUPWXXAA-UHFFFAOYSA-N -1 1 245.219 0.788 40 0 BCABMM C/C=C/CC1(C(C)C)C(=O)[N-]C(=O)NC1=O ZINC000005187229 188278040 /nfs/dbraw/zinc/27/80/40/188278040.db2.gz KFXTVQFGVNYPEI-SNAWJCMRSA-N -1 1 224.260 0.961 40 0 BCABMM O=C([O-])c1nc(C2CC2)[nH]c(=O)c1Cl ZINC000072319676 188288032 /nfs/dbraw/zinc/28/80/32/188288032.db2.gz BFVDWJIMPJYKGH-UHFFFAOYSA-N -1 1 214.608 0.999 40 0 BCABMM CCC1(CC)C(=O)NC(=O)[N-]C1=S ZINC000005509033 384119010 /nfs/dbraw/zinc/11/90/10/384119010.db2.gz KUMCLYGZVRXJMG-UHFFFAOYSA-N -1 1 200.263 0.960 40 0 BCABMM CCC1(C(C)C)C(=O)[N-]C(=S)NC1=O ZINC000005651583 384123810 /nfs/dbraw/zinc/12/38/10/384123810.db2.gz BMPIYRKMKYJEHY-UHFFFAOYSA-N -1 1 214.290 0.570 40 0 BCABMM COC(=O)c1cc(S(C)(=O)=O)ccc1[O-] ZINC000071256209 384156018 /nfs/dbraw/zinc/15/60/18/384156018.db2.gz MMQMPQSDQCEYBK-UHFFFAOYSA-N -1 1 230.241 0.582 40 0 BCABMM CN1CCN(c2ccc(C(=O)[O-])nc2)CC1 ZINC000077332076 132443872 /nfs/dbraw/zinc/44/38/72/132443872.db2.gz VBCOICFQWZXXGI-UHFFFAOYSA-N -1 1 221.260 0.532 40 0 BCABMM CC/C=C\C1(CC)C(=O)[N-]C(=O)NC1=O ZINC000016921201 397873399 /nfs/dbraw/zinc/87/33/99/397873399.db2.gz PIHJKKFDZYSUTL-WAYWQWQTSA-N -1 1 210.233 0.715 40 0 BCABMM CCC(=O)Nc1nnc(NC(=O)CC)[n-]1 ZINC000001575155 168246821 /nfs/dbraw/zinc/24/68/21/168246821.db2.gz MROIRCYPAFUJAB-UHFFFAOYSA-N -1 1 211.225 0.502 40 0 BCABMM CCC(=O)Nc1n[n-]c(NC(=O)CC)n1 ZINC000001575155 168246823 /nfs/dbraw/zinc/24/68/23/168246823.db2.gz MROIRCYPAFUJAB-UHFFFAOYSA-N -1 1 211.225 0.502 40 0 BCABMM CCNc1nc(C)cc(N(C)CC(=O)[O-])n1 ZINC000217510191 170175910 /nfs/dbraw/zinc/17/59/10/170175910.db2.gz BHNOVDDFTFORKH-UHFFFAOYSA-N -1 1 224.264 0.738 40 0 BCABMM Cc1cc(C)n(C[N-]c2nonc2C(N)=O)n1 ZINC000000036311 487800587 /nfs/dbraw/zinc/80/05/87/487800587.db2.gz HKUKQMIGZDXYSA-UHFFFAOYSA-N -1 1 236.235 0.051 40 0 BCABMM O=Cc1nc[n-]c(=O)c1Br ZINC000225735379 527154879 /nfs/dbraw/zinc/15/48/79/527154879.db2.gz CICXQZKMYLMXGE-UHFFFAOYSA-N -1 1 202.995 0.345 40 0 BCABMM O=C1[N-]C(=S)NC1=Cc1ccc(O)cc1O ZINC000012428544 136216353 /nfs/dbraw/zinc/21/63/53/136216353.db2.gz WMQMSHMVCOAVEN-XVNBXDOJSA-N -1 1 236.252 0.443 40 0 BCABMM Cc1cc(N(C)C)nc(N(C)CC(=O)[O-])n1 ZINC000217509373 178096240 /nfs/dbraw/zinc/09/62/40/178096240.db2.gz KUXDXQFKGYEEBQ-UHFFFAOYSA-N -1 1 224.264 0.372 40 0 BCABMM CCC1(c2ccc(N)cc2)C(=O)[N-]C(=O)NC1=O ZINC000001641606 342706854 /nfs/dbraw/zinc/70/68/54/342706854.db2.gz IOKUVJANWNQXHW-UHFFFAOYSA-N -1 1 247.254 0.283 40 0 BCABMM CC/C=C/C1(C(C)C)C(=O)[N-]C(=O)NC1=O ZINC000001710379 342710357 /nfs/dbraw/zinc/71/03/57/342710357.db2.gz CERCWTLXPGHUQG-AATRIKPKSA-N -1 1 224.260 0.961 40 0 BCABMM CN(C)S(=O)(=O)Nc1n[n-]c(=S)s1 ZINC000006226495 342775283 /nfs/dbraw/zinc/77/52/83/342775283.db2.gz BDMZYCCCZJTYLU-UHFFFAOYSA-N -1 1 240.335 0.045 40 0 BCABMM C[C@H]1CC=CCC12C(=O)[N-]C(=S)NC2=O ZINC000017429977 342924809 /nfs/dbraw/zinc/92/48/09/342924809.db2.gz NUIUTZSHXPDKMY-LURJTMIESA-N -1 1 224.285 0.490 40 0 BCABMM C/C=C\CC1(C(C)C)C(=O)[N-]C(=O)NC1=O ZINC000005080849 187248153 /nfs/dbraw/zinc/24/81/53/187248153.db2.gz KFXTVQFGVNYPEI-PLNGDYQASA-N -1 1 224.260 0.961 40 0 BCABMM O=C([O-])c1nc(Cc2ccccc2)[nH]c(=O)c1O ZINC000013683427 187251143 /nfs/dbraw/zinc/25/11/43/187251143.db2.gz KKFDSUVIQPBLJU-UHFFFAOYSA-N -1 1 246.222 0.765 40 0 BCABMM CC(C)C(=O)N1CCN(CCC(=O)[O-])CC1 ZINC000035122395 343285344 /nfs/dbraw/zinc/28/53/44/343285344.db2.gz HYXVIVJNURADNQ-UHFFFAOYSA-N -1 1 228.292 0.261 40 0 BCABMM CC[C@H](C)NC(=O)CN1CCC[C@@H](C(=O)[O-])C1 ZINC000032100227 343779626 /nfs/dbraw/zinc/77/96/26/343779626.db2.gz CIFIYEPSNDMWAT-VHSXEESVSA-N -1 1 242.319 0.698 40 0 BCABMM CO[C@@H]1CN([C@@H](C)C(=O)[O-])C[C@H]1n1cccn1 ZINC000409435700 343839357 /nfs/dbraw/zinc/83/93/57/343839357.db2.gz WFLQVJBQMLUIQZ-IVZWLZJFSA-N -1 1 239.275 0.228 40 0 BCABMM N[C@@H](C(=O)[O-])c1cc2cccc3c2n(c1=O)CC3 ZINC000409443540 343867583 /nfs/dbraw/zinc/86/75/83/343867583.db2.gz PAPZFPSRZYOQHF-SNVBAGLBSA-N -1 1 244.250 0.642 40 0 BCABMM COC(OC)C([O-])=CC(=O)C(F)(F)F ZINC000113797788 537883781 /nfs/dbraw/zinc/88/37/81/537883781.db2.gz VYPGZRXHCSNSLF-UHFFFAOYSA-N -1 1 214.139 0.696 40 0 BCABMM C/C=C(\CC)C1(C)C(=O)[N-]C(=O)NC1=O ZINC000016927099 347216269 /nfs/dbraw/zinc/21/62/69/347216269.db2.gz IWSGFWGZUPNMEC-GQCTYLIASA-N -1 1 210.233 0.715 40 0 BCABMM COc1cc(C(=O)CCO)cc(OC)c1[O-] ZINC000014511220 362891931 /nfs/dbraw/zinc/89/19/31/362891931.db2.gz UHOAHNLBCNGCHE-UHFFFAOYSA-N -1 1 226.228 0.975 40 0 biogenic,in-vitro BCABMM O=c1[n-]ccn(Cc2ccc(F)cc2)c1=O ZINC000021729627 350545578 /nfs/dbraw/zinc/54/55/78/350545578.db2.gz RWNUPTNRXKSOLW-UHFFFAOYSA-N -1 1 220.203 0.724 40 0 BCABMM O=C([O-])[C@H]1Cc2nc[nH]c2[C@H](C(F)(F)F)N1 ZINC000032224326 188284246 /nfs/dbraw/zinc/28/42/46/188284246.db2.gz JMWNNOICPMQBDS-INEUFUBQSA-N -1 1 235.165 0.612 40 0 BCABMM CC[C@@H](C)N1CCN(C(=O)C(=O)[O-])CC1 ZINC000002456674 357336028 /nfs/dbraw/zinc/33/60/28/357336028.db2.gz ZMUJPYRUHQLZBW-MRVPVSSYSA-N -1 1 214.265 0.014 40 0 BCABMM CCC1=C(C)Nn2c(N)nnc2[N-]C1=O ZINC000105823113 368339696 /nfs/dbraw/zinc/33/96/96/368339696.db2.gz UGOXFMBFGXCQBX-UHFFFAOYSA-N -1 1 208.225 0.689 40 0 BCABMM CCOC(=O)c1cnc(C2CC2)[n-]c1=O ZINC000207845461 370407399 /nfs/dbraw/zinc/40/73/99/370407399.db2.gz UJMPZRKBHLVLBQ-ZETCQYMHSA-N -1 1 208.217 0.585 40 0 BCABMM CCOC(=O)c1cnc(C2CC2)[n-]c1=O ZINC000207845419 370407428 /nfs/dbraw/zinc/40/74/28/370407428.db2.gz UJMPZRKBHLVLBQ-SSDOTTSWSA-N -1 1 208.217 0.585 40 0 BCABMM CC[C@]1(C)CC12C(=O)[N-]C(=S)NC2=O ZINC000256049962 370634078 /nfs/dbraw/zinc/63/40/78/370634078.db2.gz CBXBZUNPVZRUTR-MRVPVSSYSA-N -1 1 212.274 0.324 40 0 BCABMM C[C@@H]1CC[C@@H](n2cc(C(=O)[O-])nn2)NC1 ZINC000256050422 370634643 /nfs/dbraw/zinc/63/46/43/370634643.db2.gz DZEGPTMDQDPGAY-HTRCEHHLSA-N -1 1 210.237 0.494 40 0 BCABMM C[C@H]1CC[C@H](n2cc(C(=O)[O-])nn2)NC1 ZINC000256050425 370634695 /nfs/dbraw/zinc/63/46/95/370634695.db2.gz DZEGPTMDQDPGAY-XPUUQOCRSA-N -1 1 210.237 0.494 40 0 BCABMM O=C([O-])/C=C/C(=O)N1CCN(CC2CC2)CC1 ZINC000037833682 182409576 /nfs/dbraw/zinc/40/95/76/182409576.db2.gz XTUKUMCPAFHBBT-ONEGZZNKSA-N -1 1 238.287 0.181 40 0 BCABMM CCC[N-]S(=O)(=O)c1ccc[nH]c1=O ZINC000096511711 169272701 /nfs/dbraw/zinc/27/27/01/169272701.db2.gz YPUYJQXLXSFSHV-UHFFFAOYSA-N -1 1 216.262 0.063 40 0 BCABMM [NH3+][C@@H](Cc1ccc([O-])c(F)c1F)C(=O)[O-] ZINC000066325533 383857257 /nfs/dbraw/zinc/85/72/57/383857257.db2.gz XWNMQLVJIYFCFZ-YFKPBYRVSA-N -1 1 217.171 0.625 40 0 in-vitro BCABMM Cc1cc(=O)[nH]c([C@H]2CCCC[N@@H+]2CCO)n1 ZINC000072356879 384210768 /nfs/dbraw/zinc/21/07/68/384210768.db2.gz CDWUMLNFJWYWRT-SNVBAGLBSA-N -1 1 237.303 0.598 40 0 BCABMM O=C([O-])C=Cc1c(O)[nH]c2ncccc2c1=O ZINC000035183103 387556782 /nfs/dbraw/zinc/55/67/82/387556782.db2.gz ACWBKWQVDPRBDG-ONEGZZNKSA-N -1 1 232.195 0.727 40 0 BCABMM O=c1[n-]c(=O)c(Br)c(C(F)F)[nH]1 ZINC000217587864 388376867 /nfs/dbraw/zinc/37/68/67/388376867.db2.gz ROKUVAWZNPKUFN-UHFFFAOYSA-N -1 1 240.991 0.763 40 0 BCABMM CC[N@H+]1CCC[C@@H](C(=O)[O-])[C@H]1C(=O)[O-] ZINC000242390236 388580546 /nfs/dbraw/zinc/58/05/46/388580546.db2.gz AGAAUZUUXJDWBJ-RQJHMYQMSA-N -1 1 201.222 0.256 40 0 BCABMM N[C@@H](CC(=O)[O-])C(=O)OC1CCCCC1 ZINC000054965394 388642077 /nfs/dbraw/zinc/64/20/77/388642077.db2.gz QHUOXBPBRMENSU-QMMMGPOBSA-N -1 1 215.249 0.664 40 0 BCABMM CN1C[C@@H]2c3occc3CN[C@@]2(C(=O)[O-])C1 ZINC000225609576 388838419 /nfs/dbraw/zinc/83/84/19/388838419.db2.gz NZRLKFSDBFQORY-KCJUWKMLSA-N -1 1 222.244 0.235 40 0 BCABMM CC1=C(C)CC2(CC1)C(=O)[N-]C(=O)NC2=O ZINC000001710365 168080080 /nfs/dbraw/zinc/08/00/80/168080080.db2.gz XDZIUYXGSIGLLU-UHFFFAOYSA-N -1 1 222.244 0.859 40 0 BCABMM CCOC(=[NH2+])c1ccc(P(=O)([O-])[O-])cc1 ZINC000001870289 170180431 /nfs/dbraw/zinc/18/04/31/170180431.db2.gz VSXXXNUQAJVREW-UHFFFAOYSA-N -1 1 229.172 0.851 40 0 BCABMM CCOC(=O)C=C1SC(=O)[N-]C1=O ZINC000001470524 170183202 /nfs/dbraw/zinc/18/32/02/170183202.db2.gz SPOFWMYVBHEGKR-ONEGZZNKSA-N -1 1 201.203 0.416 40 0 BCABMM CCOC(=O)c1cc(=S)[n-]c(=O)[nH]1 ZINC000005686441 170290615 /nfs/dbraw/zinc/29/06/15/170290615.db2.gz IBNRXPQQFFRTEQ-UHFFFAOYSA-N -1 1 200.219 0.609 40 0 BCABMM COc1cc2c(cc1OC)C(=O)[N-]C(=O)C2 ZINC000034742947 175024320 /nfs/dbraw/zinc/02/43/20/175024320.db2.gz JTVAUSVXSGDYTN-UHFFFAOYSA-N -1 1 221.212 0.516 40 0 BCABMM CC(C)[C@H]1CC=CCC12C(=O)[N-]C(=O)NC2=O ZINC000001707349 342710354 /nfs/dbraw/zinc/71/03/54/342710354.db2.gz NRKLETLAVYJHBG-MRVPVSSYSA-N -1 1 236.271 0.961 40 0 BCABMM COC(=O)Cc1[n-]c(SC)nc1C(=O)OC ZINC000005424696 342763826 /nfs/dbraw/zinc/76/38/26/342763826.db2.gz UDIDJOVIIVGEJD-UHFFFAOYSA-N -1 1 244.272 0.634 40 0 BCABMM CC[C@@H](C)NC(=O)CN1CCC(C(=O)[O-])CC1 ZINC000032100201 343779710 /nfs/dbraw/zinc/77/97/10/343779710.db2.gz GDDUJXRWAXKGLT-SECBINFHSA-N -1 1 242.319 0.698 40 0 BCABMM CC(C)CCN1CC(n2cc(C(=O)[O-])nn2)C1 ZINC000092697958 343784836 /nfs/dbraw/zinc/78/48/36/343784836.db2.gz GOMUCVPHXIWZAH-UHFFFAOYSA-N -1 1 238.291 0.879 40 0 BCABMM O=c1[n-]ccn(Cc2ccc(F)c(F)c2)c1=O ZINC000409423154 343814692 /nfs/dbraw/zinc/81/46/92/343814692.db2.gz PBQFIMMWUUFDTL-UHFFFAOYSA-N -1 1 238.193 0.863 40 0 BCABMM CO[C@@H]1CN([C@@H](C)C(=O)[O-])C[C@@H]1n1cccn1 ZINC000409435702 343839285 /nfs/dbraw/zinc/83/92/85/343839285.db2.gz WFLQVJBQMLUIQZ-LPEHRKFASA-N -1 1 239.275 0.228 40 0 BCABMM CSc1nsc([N-]C(=O)c2nc[nH]n2)n1 ZINC000006007520 345776553 /nfs/dbraw/zinc/77/65/53/345776553.db2.gz XMVFWCOUIIODRV-UHFFFAOYSA-N -1 1 242.289 0.630 40 0 BCABMM CCNC(=O)CN1CCC(CC(=O)[O-])CC1 ZINC000086573391 345936729 /nfs/dbraw/zinc/93/67/29/345936729.db2.gz FQSNFTBIVFZBMV-UHFFFAOYSA-N -1 1 228.292 0.309 40 0 BCABMM Cc1cccc(C)c1-n1c(O)c2[n-][nH]cc-2c1=O ZINC000100950064 179039999 /nfs/dbraw/zinc/03/99/99/179039999.db2.gz DLPSSYICBIRHPS-ZJUUUORDSA-N -1 1 243.266 0.750 40 0 BCABMM Cc1cccc(C)c1-n1c(O)c2[n-][nH]cc-2c1=O 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