smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(N2CCN(c3c(F)cc4c(=O)c(C(=O)O)cn(C5CC5)c4c3OC(F)F)CC2)cc1 ZINC000003798721 561682486 /nfs/dbraw/zinc/68/24/86/561682486.db2.gz CRORBSWXOVTRND-UHFFFAOYSA-N 0 2 503.477 4.110 1 10 KICFLN COc1cc(/C=C2\N=C(c3ccccc3)N(c3ccc(S(=O)(=O)Nc4nccs4)cc3)C2=O)ccc1O ZINC000005579705 561696958 /nfs/dbraw/zinc/69/69/58/561696958.db2.gz OVFDDSJNXMSNMR-QNGOZBTKSA-N 0 2 532.603 4.493 1 10 KICFLN Cc1cc(O)c2c(c1)C(=O)c1ccc(-c3c(C)cc(O)c4c3C(=O)c3cccc(O)c3C4=O)c(O)c1C2=O ZINC000013373691 561711736 /nfs/dbraw/zinc/71/17/36/561711736.db2.gz BXWGUDGILDGCGB-UHFFFAOYSA-N 0 2 506.466 4.344 1 10 KICFLN O=C1[C@@H]2C[C@]3(Cc4cc([N+](=O)[O-])ccc4O)c4ccccc4N[C@@H]3N2C(=O)[C@H](Cc2ccccc2)N1Cc1cc([N+](=O)[O-])ccc1O ZINC000027212128 561847436 /nfs/dbraw/zinc/84/74/36/561847436.db2.gz UKEWSTWBIQOCHZ-WCISARMNSA-N 0 2 635.633 4.401 1 10 KICFLN O=C1[C@@H]2C[C@@]3(Cc4cc([N+](=O)[O-])ccc4O)c4ccccc4N[C@H]3N2C(=O)[C@H](Cc2ccccc2)N1Cc1cc([N+](=O)[O-])ccc1O ZINC000027298405 561848636 /nfs/dbraw/zinc/84/86/36/561848636.db2.gz UKEWSTWBIQOCHZ-XKJABPBFSA-N 0 2 635.633 4.401 1 10 KICFLN CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)Oc1c(=O)c2c(O)cc(O)cc2oc1-c1ccc(O)c(O)c1 ZINC000043121126 562646140 /nfs/dbraw/zinc/64/61/40/562646140.db2.gz FPTSGAAACQGSOW-SFHVURJKSA-N 0 2 549.532 4.324 1 10 KICFLN O=S1(=O)Nc2ccc(N[C@H](COc3cncc(-c4ccc5c(c4)NS(=O)(=O)N5)c3)Cc3c[nH]c4ccccc34)cc2N1 ZINC000044031771 562651593 /nfs/dbraw/zinc/65/15/93/562651593.db2.gz VNLLALPIZGAWOM-NRFANRHFSA-N 0 2 603.686 4.497 1 10 KICFLN Cc1cc2c(c(O)c1-c1c(C)cc3c(c1O)C(=O)c1c(O)cc(O)cc1C3=O)C(=O)c1c(O)cccc1C2=O ZINC000044362085 562655815 /nfs/dbraw/zinc/65/58/15/562655815.db2.gz UECHIQHWRMWQKC-UHFFFAOYSA-N 0 2 522.465 4.049 1 10 KICFLN CCCn1ncc2cc3c(c(O)c2c1=O)-c1c(O)c2c(c(OC)c1CC3)C(=O)c1c(cc(OC(=O)OC)c(C)c1OC(C)=O)C2=O ZINC000049639496 562667763 /nfs/dbraw/zinc/66/77/63/562667763.db2.gz FFYJVMIRATVHII-UHFFFAOYSA-N 0 2 628.590 4.146 1 10 KICFLN CCCn1ncc2cc3c(c(=O)c-2c1O)-c1c(O)c2c(c(OC)c1CC3)C(=O)c1c(cc(OC(=O)OC)c(C)c1OC(C)=O)C2=O ZINC000049639496 562667762 /nfs/dbraw/zinc/66/77/62/562667762.db2.gz FFYJVMIRATVHII-UHFFFAOYSA-N 0 2 628.590 4.146 1 10 KICFLN Cc1cc(NS(=O)(=O)c2ccc(NC3=N[C@@H](c4ccc(O)cc4O)C(C(=O)Nc4cccc([N+](=O)[O-])c4)=C(C)N3)cc2)no1 ZINC000049769625 562677854 /nfs/dbraw/zinc/67/78/54/562677854.db2.gz XRHFLWICCHJVKH-SANMLTNESA-N 0 2 619.616 4.128 1 10 KICFLN Cc1cc(NS(=O)(=O)c2ccc(NC3=N[C@H](c4ccc(O)cc4O)C(C(=O)Nc4cccc([N+](=O)[O-])c4)=C(C)N3)cc2)no1 ZINC000049769627 562677852 /nfs/dbraw/zinc/67/78/52/562677852.db2.gz XRHFLWICCHJVKH-AREMUKBSSA-N 0 2 619.616 4.128 1 10 KICFLN CCOC(=O)C(N=Nc1cccc(-n2nc(C(=O)Nc3nnc(S(N)(=O)=O)s3)c(C(=O)c3ccccc3)c2-c2ccccc2)c1)C(=O)OCC ZINC000049888909 562691600 /nfs/dbraw/zinc/69/16/00/562691600.db2.gz GBGZSBVVAFVBEV-ULDVOPSXSA-N 0 2 716.758 4.100 1 10 KICFLN COc1cc(O)c2c(c1)C(=O)c1cc(C)c(O)c(-c3c(O)c4c(cc3OC)C(=O)c3cc(C)c(O)cc3C4=O)c1C2=O ZINC000084603355 562744137 /nfs/dbraw/zinc/74/41/37/562744137.db2.gz IFLKWZMIHYZTTR-UHFFFAOYSA-N 0 2 566.518 4.361 1 10 KICFLN COc1cc(CCC(=O)[C@H](Cc2cccc(O)c2)[C@H](O)CCc2ccc(O)c3c2CCCO3)cc(O)c1O ZINC000085625858 291840376 /nfs/dbraw/zinc/84/03/76/291840376.db2.gz JZACPASOKRBJQR-UKILVPOCSA-N 0 2 522.594 4.197 1 10 biogenic,in-vitro KICFLN O=C1N=C(NCCN2CCN(CCNC3=NC(=O)C(=Cc4cc(Br)c(O)c(Br)c4)S3)CC2)SC1=Cc1ccc(O)cc1 ZINC000095557826 562762206 /nfs/dbraw/zinc/76/22/06/562762206.db2.gz XXARKEQGQPISHL-OZKZUFLSSA-N 0 2 736.512 4.060 1 10 KICFLN COC(=O)CCCCCCCCC(=O)Oc1c(=O)c2c(O)cc(O)cc2oc1-c1ccc(O)c(O)c1 ZINC000096934532 562803898 /nfs/dbraw/zinc/80/38/98/562803898.db2.gz AWHLGRBJOAXQRL-UHFFFAOYSA-N 0 2 500.500 4.482 1 10 KICFLN CCOc1ccc2nc(NC(=O)C(=O)C3=C(O)[C@H](CC4C(=O)c5ccccc5C4=O)C(=O)CC3(C)C)sc2c1 ZINC000102985687 562813889 /nfs/dbraw/zinc/81/38/89/562813889.db2.gz OYGYPFGJGQWDBF-VGSWGCGISA-N 0 2 546.601 4.089 1 10 KICFLN CCOc1ccc2nc(NC(=O)C(=O)C3=C(O)[C@H](CC4C(=O)c5ccccc5C4=O)C(=O)CC3(C)C)sc2c1 ZINC000102985689 562813884 /nfs/dbraw/zinc/81/38/84/562813884.db2.gz OYGYPFGJGQWDBF-VGOFRKELSA-N 0 2 546.601 4.089 1 10 KICFLN CCOc1ccc2nc(NC(=O)C(=O)C3=C(O)[C@@H](CC4C(=O)c5ccccc5C4=O)C(=O)CC3(C)C)sc2c1 ZINC000102985691 562813871 /nfs/dbraw/zinc/81/38/71/562813871.db2.gz OYGYPFGJGQWDBF-JTSKRJEESA-N 0 2 546.601 4.089 1 10 KICFLN CCOc1ccc2nc(NC(=O)C(=O)C3=C(O)[C@@H](CC4C(=O)c5ccccc5C4=O)C(=O)CC3(C)C)sc2c1 ZINC000102985692 562813878 /nfs/dbraw/zinc/81/38/78/562813878.db2.gz OYGYPFGJGQWDBF-HTAPYJJXSA-N 0 2 546.601 4.089 1 10 KICFLN COc1cc(O)c2c(c1)C(=O)c1cc(C)c(O)c(-c3c(OC)cc(O)c4c3C(=O)c3cc(C)c(O)cc3C4=O)c1C2=O ZINC000200634906 562873394 /nfs/dbraw/zinc/87/33/94/562873394.db2.gz YZSAXGKYJYWVOD-UHFFFAOYSA-N 0 2 566.518 4.361 1 10 KICFLN COc1cc(O)c2c(c1)C(=O)c1cc(C)c(O)c(-c3c(O)c(C)cc4c3C(=O)c3c(O)cc(OC)cc3C4=O)c1C2=O ZINC000299825480 562883570 /nfs/dbraw/zinc/88/35/70/562883570.db2.gz YMUYQXVUCQBXAD-UHFFFAOYSA-N 0 2 566.518 4.361 1 10 KICFLN O=C1N=C(Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)SC1=Cc1coc2ccccc2c1=O ZINC000299863968 562893985 /nfs/dbraw/zinc/89/39/85/562893985.db2.gz QPWWWBGKRQPFGQ-DEDYPNTBSA-N 0 2 504.549 4.071 1 10 KICFLN