smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[NH+](C)CCCn1ccc2nc3ccn(-c4nnc(C5CCCCC5)[nH]4)c(=O)c3cc2c1=O ZINC000040399022 556641098 /nfs/dbraw/zinc/64/10/98/556641098.db2.gz XDVAYXXGTWEYMN-UHFFFAOYSA-N 1 1 447.543 2.818 40 5 IFBBMO C[NH+](C)CCCn1ccc2nc3ccn(-c4n[nH]c(C5CCCCC5)n4)c(=O)c3cc2c1=O ZINC000040399022 556641101 /nfs/dbraw/zinc/64/11/01/556641101.db2.gz XDVAYXXGTWEYMN-UHFFFAOYSA-N 1 1 447.543 2.818 40 5 IFBBMO Cc1ccc2c(c1)[C@@]1(C(=O)N2)[C@@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3C)C(=O)[C@@H]2[C@H]2CCC[N@H+]21 ZINC000009329177 569295591 /nfs/dbraw/zinc/29/55/91/569295591.db2.gz IHHBCBQHEQVUOZ-FDGPYGQJSA-N 1 1 446.463 2.643 40 5 IFBBMO Cc1cc2c(c(C)c1)NC(=O)[C@@]21[C@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@@H]2[C@H]2CCC[N@H+]21 ZINC000035843250 525589176 /nfs/dbraw/zinc/58/91/76/525589176.db2.gz XXWJWFMHFBTDCO-PLOUGOBLSA-N 1 1 446.463 2.643 40 5 IFBBMO Cc1ccc2c(c1C)NC(=O)[C@]21[C@@H]2C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@@H]2[C@H]2CCC[N@H+]21 ZINC000035851636 526222066 /nfs/dbraw/zinc/22/20/66/526222066.db2.gz YUSCMPHGYDSGAM-FLFXDLLNSA-N 1 1 446.463 2.643 40 5 IFBBMO Cc1cccc2c1NC(=O)[C@]21[C@H]2C(=O)N(c3cccc([N+](=O)[O-])c3C)C(=O)[C@@H]2[C@H]2CCC[N@H+]21 ZINC000034799052 556582648 /nfs/dbraw/zinc/58/26/48/556582648.db2.gz MJFBFVYLUHLRPZ-ZVVFGRKBSA-N 1 1 446.463 2.643 40 5 IFBBMO Cc1cccc2c1NC(=O)[C@]21[C@@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3C)C(=O)[C@@H]2[C@H]2CCC[N@H+]21 ZINC000009286901 569294974 /nfs/dbraw/zinc/29/49/74/569294974.db2.gz KXONZDYINQEQJK-FLFXDLLNSA-N 1 1 446.463 2.643 40 5 IFBBMO CCc1ccc2c(c1)[C@]1(C(=O)N2)[C@H]2C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@@H]2[C@H]2CCC[N@H+]21 ZINC000035851769 524059402 /nfs/dbraw/zinc/05/94/02/524059402.db2.gz YZHAQZXTTRKELF-DBYOASNMSA-N 1 1 446.463 2.588 40 5 IFBBMO CCc1ccc2c(c1)[C@@]1(C(=O)N2)[C@@H]2C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@@H]2[C@H]2CCC[N@H+]21 ZINC000035851770 524059422 /nfs/dbraw/zinc/05/94/22/524059422.db2.gz YZHAQZXTTRKELF-FDGPYGQJSA-N 1 1 446.463 2.588 40 5 IFBBMO Cc1cc2c(c(C)c1)NC(=O)[C@@]21[C@@H]2C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@@H]2[C@H]2CCC[N@H+]21 ZINC000035844138 525590255 /nfs/dbraw/zinc/59/02/55/525590255.db2.gz DFFPYYJAFMBLNB-FVJVTNMWSA-N 1 1 446.463 2.643 40 5 IFBBMO Cc1cc2c(c(C)c1)NC(=O)[C@@]21[C@H]2C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@@H]2[C@H]2CCC[N@H+]21 ZINC000102815898 557393095 /nfs/dbraw/zinc/39/30/95/557393095.db2.gz DFFPYYJAFMBLNB-PLOUGOBLSA-N 1 1 446.463 2.643 40 5 IFBBMO CCc1cccc2c1NC(=O)[C@]21[C@@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@@H]2[C@H]2CCC[N@H+]21 ZINC000009087066 569293645 /nfs/dbraw/zinc/29/36/45/569293645.db2.gz HYDLLJOQCTWYSF-FLFXDLLNSA-N 1 1 446.463 2.588 40 5 IFBBMO CCc1cccc2c1NC(=O)[C@]21[C@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@@H]2[C@H]2CCC[N@H+]21 ZINC000035851622 521798305 /nfs/dbraw/zinc/79/83/05/521798305.db2.gz HYDLLJOQCTWYSF-ZVVFGRKBSA-N 1 1 446.463 2.588 40 5 IFBBMO Cc1ccc2c(c1)[C@]1(C(=O)N2)[C@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3C)C(=O)[C@@H]2[C@H]2CCC[N@H+]21 ZINC000104072845 557449775 /nfs/dbraw/zinc/44/97/75/557449775.db2.gz IHHBCBQHEQVUOZ-DBYOASNMSA-N 1 1 446.463 2.643 40 5 IFBBMO Cc1ccc2c(c1C)NC(=O)[C@]21[C@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@@H]2[C@H]2CCC[N@H+]21 ZINC000009109570 569293850 /nfs/dbraw/zinc/29/38/50/569293850.db2.gz PNZBCPISBINHIY-ZVVFGRKBSA-N 1 1 446.463 2.643 40 5 IFBBMO Cc1cccc2c1NC(=O)[C@]21[C@@H]2C(=O)N(c3cccc([N+](=O)[O-])c3C)C(=O)[C@@H]2[C@H]2CCC[N@H+]21 ZINC000009359825 569295833 /nfs/dbraw/zinc/29/58/33/569295833.db2.gz MJFBFVYLUHLRPZ-FLFXDLLNSA-N 1 1 446.463 2.643 40 5 IFBBMO CCc1cccc2c1NC(=O)[C@]21[C@H]2C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@@H]2[C@H]2CCC[N@H+]21 ZINC000035855233 521797444 /nfs/dbraw/zinc/79/74/44/521797444.db2.gz MUDFLOGWSRAWHE-ZVVFGRKBSA-N 1 1 446.463 2.588 40 5 IFBBMO Cc1ccc2c(c1)[C@@]1(C(=O)N2)[C@H]2C(=O)N(c3cc([N+](=O)[O-])ccc3C)C(=O)[C@@H]2[C@H]2CCC[N@H+]21 ZINC000035828588 526195441 /nfs/dbraw/zinc/19/54/41/526195441.db2.gz VTQUSRNWSGYSPE-JSAFQYNZSA-N 1 1 446.463 2.643 40 5 IFBBMO O=C(c1ccc([N+](=O)[O-])cc1)N1CCC(C(=O)N2CC[NH+](Cc3ccccc3)CC2)CC1 ZINC000409051806 556933431 /nfs/dbraw/zinc/93/34/31/556933431.db2.gz NDQRXZKMJGCVLN-UHFFFAOYSA-N 1 1 436.512 2.791 40 5 IFBBMO Cc1cc2c(c(C)c1)NC(=O)[C@]21[C@H]2C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@@H]2[C@H]2CCC[N@H+]21 ZINC000035844136 525590843 /nfs/dbraw/zinc/59/08/43/525590843.db2.gz DFFPYYJAFMBLNB-ZVVFGRKBSA-N 1 1 446.463 2.643 40 5 IFBBMO Cc1ccc2c(c1)[C@@]1(C(=O)N2)[C@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3C)C(=O)[C@@H]2[C@H]2CCC[N@H+]21 ZINC000035833056 526195767 /nfs/dbraw/zinc/19/57/67/526195767.db2.gz IHHBCBQHEQVUOZ-FIXDAVPBSA-N 1 1 446.463 2.643 40 5 IFBBMO Cc1cccc2c1NC(=O)[C@]21[C@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3C)C(=O)[C@@H]2[C@H]2CCC[N@H+]21 ZINC000033676475 556620441 /nfs/dbraw/zinc/62/04/41/556620441.db2.gz KXONZDYINQEQJK-ZVVFGRKBSA-N 1 1 446.463 2.643 40 5 IFBBMO Cc1ccc2c(c1)[C@@]1(C(=O)N2)[C@@H]2C(=O)N(c3ccc(C)c([N+](=O)[O-])c3)C(=O)[C@@H]2[C@H]2CCC[N@H+]21 ZINC000035830085 526196607 /nfs/dbraw/zinc/19/66/07/526196607.db2.gz WAPMDJIAMPNFDS-HMSHQKHKSA-N 1 1 446.463 2.643 40 5 IFBBMO Cc1ccc2c(c1C)NC(=O)[C@@]21[C@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@@H]2[C@H]2CCC[N@H+]21 ZINC000035855563 526221074 /nfs/dbraw/zinc/22/10/74/526221074.db2.gz PNZBCPISBINHIY-PLOUGOBLSA-N 1 1 446.463 2.643 40 5 IFBBMO Cc1ccc2c(c1C)NC(=O)[C@]21[C@@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@@H]2[C@H]2CCC[N@H+]21 ZINC000035855566 526221890 /nfs/dbraw/zinc/22/18/90/526221890.db2.gz PNZBCPISBINHIY-FLFXDLLNSA-N 1 1 446.463 2.643 40 5 IFBBMO Cc1cccc2c1NC(=O)[C@@]21[C@@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3C)C(=O)[C@@H]2[C@H]2CCC[N@H+]21 ZINC000033676473 556620276 /nfs/dbraw/zinc/62/02/76/556620276.db2.gz KXONZDYINQEQJK-FVJVTNMWSA-N 1 1 446.463 2.643 40 5 IFBBMO CCc1cccc2c1NC(=O)[C@]21[C@@H]2C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@@H]2[C@H]2CCC[N@H+]21 ZINC000102885486 557407761 /nfs/dbraw/zinc/40/77/61/557407761.db2.gz MUDFLOGWSRAWHE-FLFXDLLNSA-N 1 1 446.463 2.588 40 5 IFBBMO Cc1cc2c(c(C)c1)NC(=O)[C@]21[C@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@@H]2[C@H]2CCC[N@H+]21 ZINC000104017552 557449517 /nfs/dbraw/zinc/44/95/17/557449517.db2.gz XXWJWFMHFBTDCO-ZVVFGRKBSA-N 1 1 446.463 2.643 40 5 IFBBMO COc1ccc(NC(=O)C[NH+]2CCC(n3nnc4cc(F)ccc43)CC2)c([N+](=O)[O-])c1 ZINC000012640692 524492740 /nfs/dbraw/zinc/49/27/40/524492740.db2.gz AMANAXNWPGZQNA-UHFFFAOYSA-N 1 1 428.424 2.763 40 5 IFBBMO Cc1cc2c(c(C)c1)NC(=O)[C@@]21[C@@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@@H]2[C@H]2CCC[N@H+]21 ZINC000009287082 569294955 /nfs/dbraw/zinc/29/49/55/569294955.db2.gz XXWJWFMHFBTDCO-FVJVTNMWSA-N 1 1 446.463 2.643 40 5 IFBBMO CCc1cccc2c1NC(=O)[C@@]21[C@H]2C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@@H]2[C@H]2CCC[N@H+]21 ZINC000035855236 521797750 /nfs/dbraw/zinc/79/77/50/521797750.db2.gz MUDFLOGWSRAWHE-PLOUGOBLSA-N 1 1 446.463 2.588 40 5 IFBBMO O=c1c2cc3c(ccn(CCc4ccccc4)c3=O)nc2ccn1CCC[NH+]1CCOCC1 ZINC000040398825 556640614 /nfs/dbraw/zinc/64/06/14/556640614.db2.gz GKWUWTPTTJTEEB-UHFFFAOYSA-N 1 1 444.535 2.676 40 5 IFBBMO Cc1ccc2c(c1)[C@]1(C(=O)N2)[C@H]2C(=O)N(c3cc([N+](=O)[O-])ccc3C)C(=O)[C@@H]2[C@H]2CCC[N@H+]21 ZINC000009288538 569295085 /nfs/dbraw/zinc/29/50/85/569295085.db2.gz VTQUSRNWSGYSPE-AGFSROSKSA-N 1 1 446.463 2.643 40 5 IFBBMO Cc1ccc2c(c1)[C@@]1(C(=O)N2)[C@@H]2C(=O)N(c3cc([N+](=O)[O-])ccc3C)C(=O)[C@@H]2[C@H]2CCC[N@H+]21 ZINC000009288550 569295061 /nfs/dbraw/zinc/29/50/61/569295061.db2.gz VTQUSRNWSGYSPE-HMSHQKHKSA-N 1 1 446.463 2.643 40 5 IFBBMO Cc1ccc2c(c1)[C@]1(C(=O)N2)[C@H]2C(=O)N(c3ccc(C)c([N+](=O)[O-])c3)C(=O)[C@@H]2[C@H]2CCC[N@H+]21 ZINC000009350770 569295679 /nfs/dbraw/zinc/29/56/79/569295679.db2.gz WAPMDJIAMPNFDS-AGFSROSKSA-N 1 1 446.463 2.643 40 5 IFBBMO Cc1ccc2c(c1)[C@@]1(C(=O)N2)[C@H]2C(=O)N(c3ccc(C)c([N+](=O)[O-])c3)C(=O)[C@@H]2[C@H]2CCC[N@H+]21 ZINC000009350771 569295719 /nfs/dbraw/zinc/29/57/19/569295719.db2.gz WAPMDJIAMPNFDS-JSAFQYNZSA-N 1 1 446.463 2.643 40 5 IFBBMO Cc1ccc2c(c1C)NC(=O)[C@@]21[C@H]2C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@@H]2[C@H]2CCC[N@H+]21 ZINC000035851635 526221751 /nfs/dbraw/zinc/22/17/51/526221751.db2.gz YUSCMPHGYDSGAM-PLOUGOBLSA-N 1 1 446.463 2.643 40 5 IFBBMO CCc1ccc2c(c1)[C@@]1(C(=O)N2)[C@H]2C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@@H]2[C@H]2CCC[N@H+]21 ZINC000102815890 557393114 /nfs/dbraw/zinc/39/31/14/557393114.db2.gz YZHAQZXTTRKELF-FIXDAVPBSA-N 1 1 446.463 2.588 40 5 IFBBMO CCc1cccc2c1NC(=O)[C@@]21[C@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@@H]2[C@H]2CCC[N@H+]21 ZINC000102888326 557407694 /nfs/dbraw/zinc/40/76/94/557407694.db2.gz HYDLLJOQCTWYSF-PLOUGOBLSA-N 1 1 446.463 2.588 40 5 IFBBMO