smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC[C@@]1(O)C(=O)OCc2c(=O)n3c(cc21)-c1nc2ccc([O-])c(CN4CCC([NH+]5CCCCC5)CC4)c2cc1C3 ZINC000003924668 561686239 /nfs/dbraw/zinc/68/62/39/561686239.db2.gz YIPGKHZMSPVPMN-HKBQPEDESA-N 0 3 544.652 3.236 1 10 KGCFHN N=C(N)NS(=O)(=O)c1ccc(Nc2c3ccccc3nc3ccc(C(=O)Nc4ccc(S(N)(=O)=O)cc4)cc32)cc1 ZINC000005538183 561696056 /nfs/dbraw/zinc/69/60/56/561696056.db2.gz WLGZCMOKZFERQM-UHFFFAOYSA-N 0 3 589.659 3.203 1 10 KGCFHN N=C(N)NS(=O)(=O)c1ccc(NC(=O)c2ccc3nc4ccccc4c(Nc4ccc(S(N)(=O)=O)cc4)c3c2)cc1 ZINC000005538185 561696105 /nfs/dbraw/zinc/69/61/05/561696105.db2.gz PBFAAKVRCJLETB-UHFFFAOYSA-N 0 3 589.659 3.203 1 10 KGCFHN O=C(CCN1CCC(CCO)CC1)Nc1ccc2c(c1)C(=O)c1ccc(NC(=O)CCN3CCC(CCO)CC3)cc1C2=O ZINC000005842057 561699262 /nfs/dbraw/zinc/69/92/62/561699262.db2.gz BTSNBNOEUZCDMV-UHFFFAOYSA-N 0 3 604.748 3.308 1 10 KGCFHN CN(CCOCCNC(=S)NC(=O)c1ccc2c(c1)C(=O)c1ccccc1C2=O)Cc1ccccc1 ZINC000013742422 561726402 /nfs/dbraw/zinc/72/64/02/561726402.db2.gz SSLBYIAJNRQECX-UHFFFAOYSA-N 0 3 501.608 3.215 1 10 KGCFHN Nc1c(I)cc(C[C@@H]2NCCc3cc(O)c(O)cc32)cc1I ZINC000025421601 561762735 /nfs/dbraw/zinc/76/27/35/561762735.db2.gz PGFBITCPVMBIBU-ZDUSSCGKSA-N 0 3 522.124 3.319 1 10 KGCFHN Nc1c(I)cc(C[C@H]2NCCc3cc(O)c(O)cc32)cc1I ZINC000025421606 561762724 /nfs/dbraw/zinc/76/27/24/561762724.db2.gz PGFBITCPVMBIBU-CYBMUJFWSA-N 0 3 522.124 3.319 1 10 KGCFHN C[C@@H](OC(=O)Nc1ccccc1)[C@]1(O)Cc2c(O)c3c(c([O-])c2[C@@H](O[C@@H]2C[C@@H]([NH3+])[C@H](O)[C@H](C)O2)C1)C(=O)c1ccccc1C3=O ZINC000026401670 561788437 /nfs/dbraw/zinc/78/84/37/561788437.db2.gz KXGDCMYKSRSNJM-RZIMZFPYSA-N 0 3 618.639 3.069 1 10 KGCFHN C[C@@H]1O[C@H](O[C@H]2C[C@](O)(COC(=O)Nc3ccc(Cl)cc3)Cc3c(O)c4c(c([O-])c32)C(=O)c2ccccc2C4=O)C[C@@H]([NH3+])[C@@H]1O ZINC000026473835 561790824 /nfs/dbraw/zinc/79/08/24/561790824.db2.gz XQYZDZYUGFIYDG-VXDACUGHSA-N 0 3 639.057 3.333 1 10 KGCFHN C[C@@H](N)C(=O)NCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cc([N+](=O)[O-])ccc32)cc1 ZINC000026847009 561826623 /nfs/dbraw/zinc/82/66/23/561826623.db2.gz KJVDHAKLGZSUOP-OAHLLOKOSA-N 0 3 508.560 3.245 1 10 KGCFHN C[C@H](N)C(=O)NCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cc([N+](=O)[O-])ccc32)cc1 ZINC000026847016 561826627 /nfs/dbraw/zinc/82/66/27/561826627.db2.gz KJVDHAKLGZSUOP-HNNXBMFYSA-N 0 3 508.560 3.245 1 10 KGCFHN CN1c2cccnc2N(C)c2nc(CNCCCNCC3=N[C@H]4[C@@H](C=C3)N(C)c3ncccc3N4C)ccc21 ZINC000028021153 561898564 /nfs/dbraw/zinc/89/85/64/561898564.db2.gz GYADNQJPICJKNH-LEAFIULHSA-N 0 3 524.677 3.082 1 10 KGCFHN CN1c2cccnc2N(C)c2nc(CNCCCNCC3=N[C@H]4[C@H](C=C3)N(C)c3ncccc3N4C)ccc21 ZINC000028021159 561898572 /nfs/dbraw/zinc/89/85/72/561898572.db2.gz GYADNQJPICJKNH-LBNVMWSVSA-N 0 3 524.677 3.082 1 10 KGCFHN CN1c2cccnc2N(C)c2nc(CNCCCNCC3=N[C@H]4[C@@H](C=C3)N(C)c3cccnc3N4C)ccc21 ZINC000028087927 561899421 /nfs/dbraw/zinc/89/94/21/561899421.db2.gz ZWZGOQLYEZIYNW-UFHPHHKVSA-N 0 3 524.677 3.082 1 10 KGCFHN CN1c2cccnc2N(C)c2nc(CNCCCNCC3=N[C@H]4[C@H](C=C3)N(C)c3cccnc3N4C)ccc21 ZINC000028087935 561899438 /nfs/dbraw/zinc/89/94/38/561899438.db2.gz ZWZGOQLYEZIYNW-RBJSKKJNSA-N 0 3 524.677 3.082 1 10 KGCFHN CN1c2ccc(CNCCCNCC3=N[C@H]4[C@@H](C=C3)N(C)c3ncccc3N4C)nc2N(C)c2cccnc21 ZINC000028096457 561900968 /nfs/dbraw/zinc/90/09/68/561900968.db2.gz YXKGVHRMKKAZAY-UFHPHHKVSA-N 0 3 524.677 3.082 1 10 KGCFHN CN1c2ccc(CNCCCNCC3=N[C@H]4[C@H](C=C3)N(C)c3ncccc3N4C)nc2N(C)c2cccnc21 ZINC000028096462 561901002 /nfs/dbraw/zinc/90/10/02/561901002.db2.gz YXKGVHRMKKAZAY-RBJSKKJNSA-N 0 3 524.677 3.082 1 10 KGCFHN O=C1c2ccccc2C(=O)c2c3nc(-c4ccc(OCCCN5CCN(CCO)CC5)cc4)[nH]c3ccc21 ZINC000028643346 561944115 /nfs/dbraw/zinc/94/41/15/561944115.db2.gz SALVYNDLKIDNSR-UHFFFAOYSA-N 0 3 510.594 3.384 1 10 KGCFHN COc1ccc(N2CCN(CCC(=O)NCc3nc4ccccc4c(=O)n3-c3ccc(F)cc3)CC2)cc1 ZINC000029123097 561996387 /nfs/dbraw/zinc/99/63/87/561996387.db2.gz IKTKEEZIUACPRH-UHFFFAOYSA-N 0 3 515.589 3.362 1 10 KGCFHN CCNC(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@H](C[NH2+]Cc2ccccc2[O-])[C@H]2O[C@H](/C=C/c3ccccc3)O[C@H]21 ZINC000029125059 561997218 /nfs/dbraw/zinc/99/72/18/561997218.db2.gz XNCMTQLKSQKMED-JXBHIWAZSA-N 0 3 557.611 3.184 1 10 KGCFHN CN1c2cccnc2N(C)c2nc(CNCCCNCC3=N[C@@H]4[C@@H](C=C3)N(C)c3ncccc3N4C)ccc21 ZINC000038152829 562067439 /nfs/dbraw/zinc/06/74/39/562067439.db2.gz GYADNQJPICJKNH-NAKRPHOHSA-N 0 3 524.677 3.082 1 10 KGCFHN CN1c2cccnc2N(C)c2nc(CNCCCNCC3=N[C@@H]4[C@H](C=C3)N(C)c3ncccc3N4C)ccc21 ZINC000038152831 562067418 /nfs/dbraw/zinc/06/74/18/562067418.db2.gz GYADNQJPICJKNH-LSYYVWMOSA-N 0 3 524.677 3.082 1 10 KGCFHN CN1c2ccc(CNCCCNCC3=N[C@@H]4[C@@H](C=C3)N(C)c3ncccc3N4C)nc2N(C)c2cccnc21 ZINC000038152843 562067404 /nfs/dbraw/zinc/06/74/04/562067404.db2.gz YXKGVHRMKKAZAY-YWEHKCAJSA-N 0 3 524.677 3.082 1 10 KGCFHN CN1c2ccc(CNCCCNCC3=N[C@@H]4[C@H](C=C3)N(C)c3ncccc3N4C)nc2N(C)c2cccnc21 ZINC000038152845 562067472 /nfs/dbraw/zinc/06/74/72/562067472.db2.gz YXKGVHRMKKAZAY-CUBQBAPOSA-N 0 3 524.677 3.082 1 10 KGCFHN CN1c2cccnc2N(C)c2nc(CNCCCNCC3=N[C@@H]4[C@@H](C=C3)N(C)c3cccnc3N4C)ccc21 ZINC000038152872 562067396 /nfs/dbraw/zinc/06/73/96/562067396.db2.gz ZWZGOQLYEZIYNW-YWEHKCAJSA-N 0 3 524.677 3.082 1 10 KGCFHN CN1c2cccnc2N(C)c2nc(CNCCCNCC3=N[C@@H]4[C@H](C=C3)N(C)c3cccnc3N4C)ccc21 ZINC000038152875 562067490 /nfs/dbraw/zinc/06/74/90/562067490.db2.gz ZWZGOQLYEZIYNW-CUBQBAPOSA-N 0 3 524.677 3.082 1 10 KGCFHN CCNC(=O)NCCCCNC(=O)c1cccc2c1nc1ccccc1c2NCCN(C)C(=S)NC ZINC000038218501 562070551 /nfs/dbraw/zinc/07/05/51/562070551.db2.gz PAEVEZFCJIHZTG-UHFFFAOYSA-N 0 3 509.680 3.065 1 10 KGCFHN Cn1c(=O)cc(-c2ccncc2F)nc1N1CCN[C@@H](c2ccc(N3CCN(c4ccccc4)CC3)cc2)C1 ZINC000043128413 562646287 /nfs/dbraw/zinc/64/62/87/562646287.db2.gz ZOKBZXUABIWIBJ-MUUNZHRXSA-N 0 3 525.632 3.459 1 10 KGCFHN CCOc1nc2ccccc2nc1C(=O)Nc1cc(CN2CCN(CC)CC2)c(O)c(N2CCN(CC)CC2)c1 ZINC000043523755 562648829 /nfs/dbraw/zinc/64/88/29/562648829.db2.gz BTIJRWHULQZQCL-UHFFFAOYSA-N 0 3 547.704 3.266 1 10 KGCFHN CN(C)CCNc1cccc2c1C(=O)c1cccc3c1c-2nn3CCNC(=O)c1cc(NC(=O)c2ccc(NC(=O)CN(C)C)n2C)cn1C ZINC000049807747 562686494 /nfs/dbraw/zinc/68/64/94/562686494.db2.gz UJUJJCMBNYQTLA-UHFFFAOYSA-N 0 3 678.798 3.081 1 10 KGCFHN C[C@@H]1O[C@H](O[C@H]2C[C@](O)(COC(=O)Nc3ccc(Cl)cc3)Cc3c(O)c4c(c([O-])c32)C(=O)c2ccccc2C4=O)C[C@@H]([NH3+])[C@H]1O ZINC000058575210 562699578 /nfs/dbraw/zinc/69/95/78/562699578.db2.gz XQYZDZYUGFIYDG-CAGGAJNKSA-N 0 3 639.057 3.333 1 10 KGCFHN CN1CCN(c2ccc([C@H](c3nnnn3Cc3ccccc3)N3CCCN(C4CCC4)CC3)cc2)CC1 ZINC000058591201 562700418 /nfs/dbraw/zinc/70/04/18/562700418.db2.gz USFLJTOHJVYYFI-MUUNZHRXSA-N 0 3 500.695 3.123 1 10 KGCFHN CN1CCN(c2ccc([C@@H](c3nnnn3Cc3ccccc3)N3CCCN(C4CCC4)CC3)cc2)CC1 ZINC000062225124 562704434 /nfs/dbraw/zinc/70/44/34/562704434.db2.gz USFLJTOHJVYYFI-NDEPHWFRSA-N 0 3 500.695 3.123 1 10 KGCFHN Cc1cc(CN2CCN(c3c4[nH]c(-c5ccc(N6CCNCC6)cc5)nc4ncc3Br)CC2)no1 ZINC000066111470 562711801 /nfs/dbraw/zinc/71/18/01/562711801.db2.gz GHWIHPCCWVAHLG-UHFFFAOYSA-N 0 3 537.466 3.416 1 10 KGCFHN C[C@@H](OC(=O)Nc1ccccc1)[C@]1(O)Cc2c(O)c3c(c([O-])c2[C@@H](O[C@H]2C[C@H]([NH3+])[C@H](O)[C@H](C)O2)C1)C(=O)c1ccccc1C3=O ZINC000084707440 562750091 /nfs/dbraw/zinc/75/00/91/562750091.db2.gz KXGDCMYKSRSNJM-XXTYKEDGSA-N 0 3 618.639 3.069 1 10 KGCFHN C[C@@H](OC(=O)Nc1ccccc1)[C@]1(O)Cc2c(O)c3c(c([O-])c2[C@@H](O[C@@H]2C[C@H]([NH3+])[C@H](O)[C@H](C)O2)C1)C(=O)c1ccccc1C3=O ZINC000084707443 562750089 /nfs/dbraw/zinc/75/00/89/562750089.db2.gz KXGDCMYKSRSNJM-MFMXXURZSA-N 0 3 618.639 3.069 1 10 KGCFHN C[C@H](OC(=O)Nc1ccccc1)[C@]1(O)Cc2c(O)c3c(c([O-])c2[C@@H](O[C@H]2C[C@H]([NH3+])[C@@H](O)[C@H](C)O2)C1)C(=O)c1ccccc1C3=O ZINC000084739570 562751962 /nfs/dbraw/zinc/75/19/62/562751962.db2.gz KXGDCMYKSRSNJM-XMIGYOAFSA-N 0 3 618.639 3.069 1 10 KGCFHN C[C@H](OC(=O)Nc1ccccc1)[C@]1(O)Cc2c(O)c3c(c([O-])c2[C@@H](O[C@@H]2C[C@H]([NH3+])[C@@H](O)[C@H](C)O2)C1)C(=O)c1ccccc1C3=O ZINC000084739573 562752008 /nfs/dbraw/zinc/75/20/08/562752008.db2.gz KXGDCMYKSRSNJM-LYWJYCCDSA-N 0 3 618.639 3.069 1 10 KGCFHN CC(=O)Oc1cc(CO)c2c(c1-c1ccc3ccccc3c1)C(=O)c1cc(O[C@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]3O)c(C3CC[NH2+]CC3)c([O-])c1C2=O ZINC000085593334 565149578 /nfs/dbraw/zinc/14/95/78/565149578.db2.gz VYFAAAPZIDBWJE-QVNTXHCKSA-N 0 3 683.710 3.079 1 10 biogenic,in-vitro KGCFHN CN1CCN(c2ccc(-c3nc4c(ncc(Br)c4N[C@@H]4[C@H]5C=C[C@H](C5)[C@@H]4C(N)=O)[nH]3)cc2)CC1 ZINC000169329266 562858499 /nfs/dbraw/zinc/85/84/99/562858499.db2.gz OBSVCNYPGYVQFW-GIYDNNGJSA-N 0 3 522.451 3.227 1 10 KGCFHN COc1cc2c(cc1OCCCN(C)C)c1c(n(CCCN3CCOCC3)c2=O)-c2cc3c(cc2C1=O)OCO3 ZINC000169346588 562861790 /nfs/dbraw/zinc/86/17/90/562861790.db2.gz WCTMZGOMAHLESC-UHFFFAOYSA-N 0 3 549.624 3.003 1 10 KGCFHN CN1CCN(c2ccc(-c3nc4c(ncc(Cl)c4N4CCN(CC(=O)Nc5nccs5)CC4)[nH]3)cc2)CC1 ZINC000299865909 562894548 /nfs/dbraw/zinc/89/45/48/562894548.db2.gz OHQOURUADKYVHS-UHFFFAOYSA-N 0 3 552.108 3.247 1 10 KGCFHN [NH2+]=C1[N-]C(=O)[C@@H]2CCCN2c2ccc(cc2)OC/C=C\CNCC(=O)Nc2c(Cl)cc(cc2Cl)CN1 ZINC000473155270 562902437 /nfs/dbraw/zinc/90/24/37/562902437.db2.gz QZVULTBRCJQMMO-BTFLMBNSSA-N 0 3 531.444 3.280 1 10 KGCFHN