smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOC(=O)c1c(N)oc2c1c(C[NH+]1CCOCC1)c(O)c1ccccc21 ZINC000016739844 507105996 /nfs/dbraw/zinc/10/59/96/507105996.db2.gz NSTIXZMOUNTILY-UHFFFAOYSA-N 1 2 370.405 2.883 40 10 FFCBLO COc1ccc(N2CC[NH+]([C@H](c3nnnn3C(C)(C)C)C(C)C)CC2)cc1 ZINC000057669728 136129938 /nfs/dbraw/zinc/12/99/38/136129938.db2.gz RVWSTYPVFYIIDI-SFHVURJKSA-N 1 2 372.517 2.956 40 10 FFCBLO COC(=O)C=C1[NH2+]N(c2ccc(F)cc2)C([O-])=C1C(C)=[NH+]C1CCCC1 ZINC000101842244 508258526 /nfs/dbraw/zinc/25/85/26/508258526.db2.gz OKGVWIYCDVLXHX-LDADJPATSA-N 1 2 359.401 2.898 40 10 FFCBLO COc1ccc([C@H](c2cc3c(cc2O)OCO3)[NH+]2CCOCC2)c(OC)c1 ZINC000028617177 507731127 /nfs/dbraw/zinc/73/11/27/507731127.db2.gz NCPFBIXFCFNTIV-HXUWFJFHSA-N 1 2 373.405 2.560 40 10 FFCBLO C[NH+]1CCN(C2=NC(=O)/C(=C\c3cccc(Br)c3)S2)CC1 ZINC000059488412 221126808 /nfs/dbraw/zinc/12/68/08/221126808.db2.gz HAPVMHWCLCNIDE-JLHYYAGUSA-N 1 2 366.284 2.667 40 10 FFCBLO COC(=O)C=C1[NH2+]N(c2ccc(OC)cc2)C([O-])=C1C(C)=[NH+]C1CCCC1 ZINC000004999638 206187111 /nfs/dbraw/zinc/18/71/11/206187111.db2.gz QWAAITZUFGTBSM-UYRXBGFRSA-N 1 2 371.437 2.767 40 10 FFCBLO CCCC1=NN(c2ccc(F)cc2)C(=O)C1=C(C)NCC[NH+]1CCOCC1 ZINC000103918226 508323639 /nfs/dbraw/zinc/32/36/39/508323639.db2.gz JUHOJVAMUHXGEJ-CYVLTUHYSA-N 1 2 374.460 2.524 40 10 FFCBLO COc1cccc(CN2CCC[N@@H+](Cc3cccc(OC)c3O)C2)c1O ZINC000019319168 507164678 /nfs/dbraw/zinc/16/46/78/507164678.db2.gz OOZKLGSJGYLKGD-UHFFFAOYSA-N 1 2 358.438 2.780 40 10 FFCBLO COc1cccc(CN2CCC[N@H+](Cc3cccc(OC)c3O)C2)c1O ZINC000019319168 507164684 /nfs/dbraw/zinc/16/46/84/507164684.db2.gz OOZKLGSJGYLKGD-UHFFFAOYSA-N 1 2 358.438 2.780 40 10 FFCBLO O=c1[nH]c(-c2cccnc2)nc2c1CC[N@@H+](Cc1cc(Cl)ccc1O)C2 ZINC000019340047 507167577 /nfs/dbraw/zinc/16/75/77/507167577.db2.gz HPIKNFKFPGCKJJ-UHFFFAOYSA-N 1 2 368.824 2.749 40 10 FFCBLO O=c1[nH]c(-c2cccnc2)nc2c1CC[N@H+](Cc1cc(Cl)ccc1O)C2 ZINC000019340047 507167584 /nfs/dbraw/zinc/16/75/84/507167584.db2.gz HPIKNFKFPGCKJJ-UHFFFAOYSA-N 1 2 368.824 2.749 40 10 FFCBLO CN(C)c1ccc(C[N@@H+]2CCc3c(nc(-c4ccccn4)[nH]c3=O)C2)cc1 ZINC000019584985 507183111 /nfs/dbraw/zinc/18/31/11/507183111.db2.gz GHUPMDDLVSUTDR-UHFFFAOYSA-N 1 2 361.449 2.869 40 10 FFCBLO CN(C)c1ccc(C[N@H+]2CCc3c(nc(-c4ccccn4)[nH]c3=O)C2)cc1 ZINC000019584985 507183122 /nfs/dbraw/zinc/18/31/22/507183122.db2.gz GHUPMDDLVSUTDR-UHFFFAOYSA-N 1 2 361.449 2.869 40 10 FFCBLO OCCCNc1nc(Nc2cc(Cl)ccc2O)cc(-c2ccccc2)[nH+]1 ZINC000329006344 511965331 /nfs/dbraw/zinc/96/53/31/511965331.db2.gz LDJWWWYEOBMCHM-UHFFFAOYSA-N 1 2 370.840 2.884 40 10 FFCBLO COc1ccc(N2CCC[C@]3(C2)C[N@H+](Cc2cccnc2)CCO3)cc1 ZINC000096226313 536674372 /nfs/dbraw/zinc/67/43/72/536674372.db2.gz LLADJPYYOTYSNG-OAQYLSRUSA-N 1 2 353.466 2.962 40 10 FFCBLO COc1ccc(N2CCC[C@]3(C2)C[N@@H+](Cc2cccnc2)CCO3)cc1 ZINC000096226313 536674378 /nfs/dbraw/zinc/67/43/78/536674378.db2.gz LLADJPYYOTYSNG-OAQYLSRUSA-N 1 2 353.466 2.962 40 10 FFCBLO COC(=O)C=C1[NH2+]N(c2ccc(OC)cc2)C([O-])=C1C(C)=[NH+]C(C)(C)C ZINC000101833960 209230290 /nfs/dbraw/zinc/23/02/90/209230290.db2.gz IGTOQTXJWHJKNG-SFQUDFHCSA-N 1 2 359.426 2.623 40 10 FFCBLO COc1ccc2c(c1O)C[N@@H+](C)CCc1cc3c(cc1C(=O)C2)OCO3 ZINC000020506677 507224282 /nfs/dbraw/zinc/22/42/82/507224282.db2.gz RSMSJQDBPYSXHH-UHFFFAOYSA-N 1 2 355.390 2.543 40 10 biogenic,in-vitro FFCBLO COc1ccc2c(c1O)C[N@H+](C)CCc1cc3c(cc1C(=O)C2)OCO3 ZINC000020506677 507224290 /nfs/dbraw/zinc/22/42/90/507224290.db2.gz RSMSJQDBPYSXHH-UHFFFAOYSA-N 1 2 355.390 2.543 40 10 biogenic,in-vitro FFCBLO CCCC[NH+]=C(C)C1=C([O-])N(c2ccc(OC)cc2)[NH2+]C1=CC(=O)OC ZINC000017074112 507115135 /nfs/dbraw/zinc/11/51/35/507115135.db2.gz KGQKQBBBOOBMKL-AQTBWJFISA-N 1 2 359.426 2.625 40 10 FFCBLO COc1ccc([N@H+](C)CCCNC(=O)c2cccc(OC)c2OC)cc1 ZINC000225049809 509364458 /nfs/dbraw/zinc/36/44/58/509364458.db2.gz QNEPXHYTXFRZJJ-UHFFFAOYSA-N 1 2 358.438 2.969 40 10 FFCBLO COc1ccc([N@@H+](C)CCCNC(=O)c2cccc(OC)c2OC)cc1 ZINC000225049809 509364462 /nfs/dbraw/zinc/36/44/62/509364462.db2.gz QNEPXHYTXFRZJJ-UHFFFAOYSA-N 1 2 358.438 2.969 40 10 FFCBLO CN(CCO)c1ccc([C@@H]2Nc3cc(Cl)ccc3C3=[NH+]CCN32)cc1 ZINC000012144176 506824560 /nfs/dbraw/zinc/82/45/60/506824560.db2.gz VSRUSQYUMQFZQW-GOSISDBHSA-N 1 2 356.857 2.955 40 10 FFCBLO Oc1cc2c(cc1O)[C@H](c1cc3c(cc1Br)OCO3)[NH2+]CC2 ZINC000016383569 220183912 /nfs/dbraw/zinc/18/39/12/220183912.db2.gz KAFQORVSJQYSJB-MRXNPFEDSA-N 1 2 364.195 2.824 40 10 FFCBLO Nc1ccc(/N=N/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)c(N)[nH+]1 ZINC000017426447 220215439 /nfs/dbraw/zinc/21/54/39/220215439.db2.gz WRAAWVPQNAYMSS-QURGRASLSA-N 1 2 369.410 2.857 40 10 FFCBLO CSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N[C@H]2c1ccc(N(C)C)cc1 ZINC000027232998 507641718 /nfs/dbraw/zinc/64/17/18/507641718.db2.gz HFTPLINAFHMTBA-QGZVFWFLSA-O 1 2 366.470 2.897 40 10 FFCBLO O=C1N=C(N2CC[NH+](Cc3ccccc3)CC2)S/C1=C\c1cccnc1 ZINC000013570000 206303453 /nfs/dbraw/zinc/30/34/53/206303453.db2.gz GRQFIWPBATWUIY-AQTBWJFISA-N 1 2 364.474 2.870 40 10 FFCBLO COc1ccc(N2CCC[C@]3(C2)C[N@H+](Cc2ccncc2)CCO3)cc1 ZINC000096226315 536674675 /nfs/dbraw/zinc/67/46/75/536674675.db2.gz SOQZGVAUJWEUJJ-OAQYLSRUSA-N 1 2 353.466 2.962 40 10 FFCBLO COc1ccc(N2CCC[C@]3(C2)C[N@@H+](Cc2ccncc2)CCO3)cc1 ZINC000096226315 536674680 /nfs/dbraw/zinc/67/46/80/536674680.db2.gz SOQZGVAUJWEUJJ-OAQYLSRUSA-N 1 2 353.466 2.962 40 10 FFCBLO O=C1/C(=C\c2cccc(F)c2)SC(=S)N1CCC[NH+]1CCOCC1 ZINC000020227314 507214677 /nfs/dbraw/zinc/21/46/77/507214677.db2.gz LGTMUWRUMBOPST-NTCAYCPXSA-N 1 2 366.483 2.749 40 10 FFCBLO Nc1ccc(/N=N\c2ccc(S(=O)(=O)Nc3ccccn3)cc2)c(N)[nH+]1 ZINC000104090481 209258356 /nfs/dbraw/zinc/25/83/56/209258356.db2.gz WRAAWVPQNAYMSS-DQRAZIAOSA-N 1 2 369.410 2.857 40 10 FFCBLO COc1ccc([C@@H](c2cc3c(cc2O)OCO3)[NH+]2CCOCC2)c(OC)c1 ZINC000028617179 507730929 /nfs/dbraw/zinc/73/09/29/507730929.db2.gz NCPFBIXFCFNTIV-FQEVSTJZSA-N 1 2 373.405 2.560 40 10 FFCBLO CSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N[C@@H]2c1ccc(N(C)C)cc1 ZINC000027233004 507642632 /nfs/dbraw/zinc/64/26/32/507642632.db2.gz HFTPLINAFHMTBA-KRWDZBQOSA-O 1 2 366.470 2.897 40 10 FFCBLO COc1ccc(N2CC[NH+](CC(=O)Nc3cc(F)ccc3C)CC2)cc1 ZINC000057720244 536693993 /nfs/dbraw/zinc/69/39/93/536693993.db2.gz WVMXAOVKEWCQKE-UHFFFAOYSA-N 1 2 357.429 2.903 40 10 FFCBLO CN(CCO)c1ccc([C@H]2Nc3cc(Cl)ccc3C3=[NH+]CCN32)cc1 ZINC000012144177 210920613 /nfs/dbraw/zinc/92/06/13/210920613.db2.gz VSRUSQYUMQFZQW-SFHVURJKSA-N 1 2 356.857 2.955 40 10 FFCBLO COc1ccc(N2CC[NH+]([C@@H](c3nnnn3C(C)(C)C)C(C)C)CC2)cc1 ZINC000057669731 136129856 /nfs/dbraw/zinc/12/98/56/136129856.db2.gz RVWSTYPVFYIIDI-GOSISDBHSA-N 1 2 372.517 2.956 40 10 FFCBLO COc1ccc(N2CCC[C@@]3(C2)C[N@H+](Cc2cccnc2)CCO3)cc1 ZINC000096226312 536674623 /nfs/dbraw/zinc/67/46/23/536674623.db2.gz LLADJPYYOTYSNG-NRFANRHFSA-N 1 2 353.466 2.962 40 10 FFCBLO COc1ccc(N2CCC[C@@]3(C2)C[N@@H+](Cc2cccnc2)CCO3)cc1 ZINC000096226312 536674631 /nfs/dbraw/zinc/67/46/31/536674631.db2.gz LLADJPYYOTYSNG-NRFANRHFSA-N 1 2 353.466 2.962 40 10 FFCBLO O=c1[nH]c(-c2ccncc2)nc2c1CC[N@@H+](Cc1cc(Cl)ccc1O)C2 ZINC000019293014 220245237 /nfs/dbraw/zinc/24/52/37/220245237.db2.gz BUUWNXVUNVFINS-UHFFFAOYSA-N 1 2 368.824 2.749 40 10 FFCBLO O=c1[nH]c(-c2ccncc2)nc2c1CC[N@H+](Cc1cc(Cl)ccc1O)C2 ZINC000019293014 220245240 /nfs/dbraw/zinc/24/52/40/220245240.db2.gz BUUWNXVUNVFINS-UHFFFAOYSA-N 1 2 368.824 2.749 40 10 FFCBLO COc1cc(C=O)cc(C[N@@H+]2CCc3cc(OC)c(OC)cc3C2)c1O ZINC000216833395 509264306 /nfs/dbraw/zinc/26/43/06/509264306.db2.gz KJALISLIGPXDRW-UHFFFAOYSA-N 1 2 357.406 2.789 40 10 FFCBLO COc1cc(C=O)cc(C[N@H+]2CCc3cc(OC)c(OC)cc3C2)c1O ZINC000216833395 509264312 /nfs/dbraw/zinc/26/43/12/509264312.db2.gz KJALISLIGPXDRW-UHFFFAOYSA-N 1 2 357.406 2.789 40 10 FFCBLO Oc1cc2c(cc1O)[C@@H](c1cc3c(cc1Br)OCO3)[NH2+]CC2 ZINC000016383572 220183626 /nfs/dbraw/zinc/18/36/26/220183626.db2.gz KAFQORVSJQYSJB-INIZCTEOSA-N 1 2 364.195 2.824 40 10 FFCBLO COC(=O)C=C1[NH2+]N(c2ccc(OC)cc2)C([O-])=C1C(C)=[NH+]C1CCCC1 ZINC000102405253 222295695 /nfs/dbraw/zinc/29/56/95/222295695.db2.gz QWAAITZUFGTBSM-CPNJWEJPSA-N 1 2 371.437 2.767 40 10 FFCBLO COc1ccc(N2CCC[C@@]3(C2)C[N@H+](Cc2ccncc2)CCO3)cc1 ZINC000096226314 536674251 /nfs/dbraw/zinc/67/42/51/536674251.db2.gz SOQZGVAUJWEUJJ-NRFANRHFSA-N 1 2 353.466 2.962 40 10 FFCBLO COc1ccc(N2CCC[C@@]3(C2)C[N@@H+](Cc2ccncc2)CCO3)cc1 ZINC000096226314 536674262 /nfs/dbraw/zinc/67/42/62/536674262.db2.gz SOQZGVAUJWEUJJ-NRFANRHFSA-N 1 2 353.466 2.962 40 10 FFCBLO