smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC[NH+](CC)CCCNc1c2cc(Cl)ccc2[nH+]c2c1CCCC2 ZINC000001640922 201514865 /nfs/dbraw/zinc/51/48/65/201514865.db2.gz FLVWGDXSNRVCLL-UHFFFAOYSA-N 2 0 345.918 4.911 40 0 EJABRP c1ccc(C[N@@H+]2CC[C@@H]([NH2+]C3CCCC3)[C@H](c3ccccc3)C2)cc1 ZINC000072341601 563966423 /nfs/dbraw/zinc/96/64/23/563966423.db2.gz NCIDXTBGDVKDPB-XZOQPEGZSA-N 2 0 334.507 4.577 40 0 EJABRP CC1=C(C)/C(=C/C=C\C=C2\C(C)=C(C)c3cccc[n+]32)[n+]2ccccc21 ZINC000031949874 202215835 /nfs/dbraw/zinc/21/58/35/202215835.db2.gz WTSOMBFUKCBEQS-CLAABEEDSA-N 2 0 340.470 4.814 40 0 EJABRP CC1=C[C@H](C)[C@@H](C[NH2+]CC[NH2+]C[C@H]2[C@@H](C)C=C(C)C[C@@H]2C)[C@H](C)C1 ZINC000102673976 219221093 /nfs/dbraw/zinc/22/10/93/219221093.db2.gz XPPZSKFTXPXUHK-KNPYFFGGSA-N 2 0 332.576 4.642 40 0 EJABRP c1ccc(C[NH+]2CC=C(C3=CC[N@H+](Cc4ccccc4)CC3)CC2)cc1 ZINC000255190011 244048616 /nfs/dbraw/zinc/04/86/16/244048616.db2.gz UJJHCFCHSDDFDF-UHFFFAOYSA-N 2 0 344.502 4.651 40 0 EJABRP Cc1c(NCC[NH+](C)C)c2ccccc2[nH+]c1-c1ccc(Cl)cc1 ZINC000000395959 563304910 /nfs/dbraw/zinc/30/49/10/563304910.db2.gz QNTBKJSMKZYAGO-UHFFFAOYSA-N 2 0 339.870 4.837 40 0 EJABRP [NH3+][C@H](/C=C\CCCC/C=C\[C@@H]([NH3+])Cc1ccccc1)Cc1ccccc1 ZINC000013410492 563698124 /nfs/dbraw/zinc/69/81/24/563698124.db2.gz TWYOWZUUOPMQAM-KMZJUIBWSA-N 2 0 348.534 4.799 40 0 EJABRP c1ccc(C[N@@H+]2CC[C@H]([NH2+]C3CCCCC3)[C@H](c3ccccc3)C2)cc1 ZINC000034086992 564050281 /nfs/dbraw/zinc/05/02/81/564050281.db2.gz GGBZYOBTRJQSDZ-ZEQRLZLVSA-N 2 0 348.534 4.967 40 0 EJABRP CC[NH+](CC)CCC[C@@H](C)Nc1cc(C)[nH+]c2cc(N(C)C)ccc12 ZINC000002031906 209812772 /nfs/dbraw/zinc/81/27/72/209812772.db2.gz HFCFNELXMSXBBS-MRXNPFEDSA-N 2 0 342.531 4.532 40 0 EJABRP CC(C)C1=CC2=CC[C@@H]3[C@](C)(CCC[C@]3(C)C[NH3+])[C@@H]2C[C@@H]1CC[NH3+] ZINC000005022262 210365805 /nfs/dbraw/zinc/36/58/05/210365805.db2.gz NMPPZQLCNJPHMH-GVJIXFOXSA-N 2 0 330.560 4.655 40 0 EJABRP Cc1ccc(C[NH+]2CCC3(CC[C@@H]3[N@H+](C)Cc3ccco3)CC2)s1 ZINC000096051558 563978597 /nfs/dbraw/zinc/97/85/97/563978597.db2.gz CLVODXIOFMVEAT-IBGZPJMESA-N 2 0 344.524 4.526 40 0 EJABRP CC1=C[C@@H](C)[C@H](C[NH2+]CC[NH2+]C[C@H]2[C@@H](C)C=C(C)C[C@@H]2C)[C@H](C)C1 ZINC000032523686 564050036 /nfs/dbraw/zinc/05/00/36/564050036.db2.gz XPPZSKFTXPXUHK-RBFKZVKLSA-N 2 0 332.576 4.642 40 0 EJABRP CC(C)C1=CC2=CC[C@H]3[C@](C)(CCC[C@]3(C)C[NH3+])[C@@H]2C[C@@H]1CC[NH3+] ZINC000005022261 563519402 /nfs/dbraw/zinc/51/94/02/563519402.db2.gz NMPPZQLCNJPHMH-IQQJEHGZSA-N 2 0 330.560 4.655 40 0 EJABRP Cc1ccc(C[NH+]2CCC3(CC2)CC[NH+](Cc2cccs2)CC3)o1 ZINC000096047188 563978158 /nfs/dbraw/zinc/97/81/58/563978158.db2.gz GGTTXXXXUIDOPS-UHFFFAOYSA-N 2 0 344.524 4.528 40 0 EJABRP Cc1ccc(C[NH+]2CCC3(CC[N@H+](Cc4cccs4)C3)CC2)s1 ZINC000096046529 563978032 /nfs/dbraw/zinc/97/80/32/563978032.db2.gz PPYABOQHCWTMFW-UHFFFAOYSA-N 2 0 346.565 4.606 40 0 EJABRP c1csc(C[NH+]2CCC3(CC2)CC[NH+](Cc2cccs2)CC3)c1 ZINC000096047184 563978190 /nfs/dbraw/zinc/97/81/90/563978190.db2.gz GKWNYQFOBIJVKO-UHFFFAOYSA-N 2 0 346.565 4.688 40 0 EJABRP Cc1cc2ccccc2c[n+]1CCCC[n+]1cc2ccccc2cc1C ZINC000001668752 563401382 /nfs/dbraw/zinc/40/13/82/563401382.db2.gz KYRNOYAQMSQYSV-UHFFFAOYSA-N 2 0 342.486 4.665 40 0 EJABRP c1ccc(C[N@@H+]2CC[C@H]([NH2+]C3CCCC3)[C@H](c3ccccc3)C2)cc1 ZINC000072341600 563966393 /nfs/dbraw/zinc/96/63/93/563966393.db2.gz NCIDXTBGDVKDPB-GOTSBHOMSA-N 2 0 334.507 4.577 40 0 EJABRP Cc1cc([N+](=O)Nc2ccccc2)ccc1[N+](=O)Nc1ccccc1 ZINC000367936964 258003420 /nfs/dbraw/zinc/00/34/20/258003420.db2.gz ANPIJYIAYVOPNO-UHFFFAOYSA-N 2 0 334.379 4.870 40 0 EJABRP C[C@@H]([C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H]([NH3+])CC[C@]4(C)[C@H]3CC[C@]12C)[NH+](C)C ZINC000006030256 560204449 /nfs/dbraw/zinc/20/44/49/560204449.db2.gz MJGLREGOLPEPID-GHKGYAFRSA-N 2 0 346.603 4.923 40 0 biogenic,in-vitro EJABRP CC1=C[C@@H](C)[C@H](C[NH2+]CC[NH2+]C[C@@H]2[C@H](C)CC(C)=C[C@@H]2C)[C@H](C)C1 ZINC000034378052 564038812 /nfs/dbraw/zinc/03/88/12/564038812.db2.gz XPPZSKFTXPXUHK-BTOHRNCKSA-N 2 0 332.576 4.642 40 0 EJABRP CC[NH+](CC)CCNc1c2c([nH+]c3ccccc31)-c1ccc(F)cc1C2 ZINC000004542561 210217709 /nfs/dbraw/zinc/21/77/09/210217709.db2.gz JMNPTIAPLYAUON-UHFFFAOYSA-N 2 0 349.453 4.699 40 0 EJABRP CC(C)[NH2+]Cc1ccccc1Sc1ccccc1C[NH2+]C(C)C ZINC000001559280 563392030 /nfs/dbraw/zinc/39/20/30/563392030.db2.gz OKDASWFDYVTIEM-UHFFFAOYSA-N 2 0 328.525 4.834 40 0 EJABRP CC[NH+](CC)CCC[NH2+]Cc1cc(-c2ccccc2)nc2ccccc12 ZINC000001729528 563407824 /nfs/dbraw/zinc/40/78/24/563407824.db2.gz PMJAYRPEIYOTQU-UHFFFAOYSA-N 2 0 347.506 4.723 40 0 EJABRP CC(C)C1=CC2=CC[C@@H]3[C@](C)(C[NH3+])CCC[C@]3(C)[C@@H]2C[C@@H]1CC[NH3+] ZINC000005022263 210365104 /nfs/dbraw/zinc/36/51/04/210365104.db2.gz NMPPZQLCNJPHMH-LOONRQLCSA-N 2 0 330.560 4.655 40 0 EJABRP C[NH+](C)C[C@H]1CCCCCCCCCCCC[C@@H](C[NH+](C)C)C1=O ZINC000005837339 563551886 /nfs/dbraw/zinc/55/18/86/563551886.db2.gz BAXULGVCSVLJSN-BGYRXZFFSA-N 2 0 338.580 4.606 40 0 EJABRP C[NH2+]CCCNc1cc(C)[nH+]c2c(Sc3ccccc3)cccc12 ZINC000222692590 564037473 /nfs/dbraw/zinc/03/74/73/564037473.db2.gz YFUJJPLFWMDSFF-UHFFFAOYSA-N 2 0 337.492 4.716 40 0 EJABRP CC1=C[C@@H](C)[C@H](C[NH2+]CC[NH2+]C[C@@H]2[C@H](C)CC(C)=C[C@@H]2C)[C@@H](C)C1 ZINC000034378053 564038804 /nfs/dbraw/zinc/03/88/04/564038804.db2.gz XPPZSKFTXPXUHK-ZCPXKWAGSA-N 2 0 332.576 4.642 40 0 EJABRP CC1=C(C)/C(=C\C=C/C=C2/C(C)=C(C)c3cccc[n+]32)[n+]2ccccc21 ZINC000031949876 212770600 /nfs/dbraw/zinc/77/06/00/212770600.db2.gz WTSOMBFUKCBEQS-CTRSRADCSA-N 2 0 340.470 4.814 40 0 EJABRP CC[NH+](CC)CCCNc1c2ccc(Cl)cc2[nH+]c2c1CCCC2 ZINC000001689836 563404024 /nfs/dbraw/zinc/40/40/24/563404024.db2.gz OCKVNKHMFZLQSS-UHFFFAOYSA-N 2 0 345.918 4.911 40 0 EJABRP CC[NH+](CC)CCC[C@H](C)Nc1cc(C)[nH+]c2ccc(N(C)C)cc12 ZINC000001755460 563409923 /nfs/dbraw/zinc/40/99/23/563409923.db2.gz UBFRBEMNLDGLCO-INIZCTEOSA-N 2 0 342.531 4.532 40 0 EJABRP c1csc(C[NH+]2CCC3(CC[NH+](Cc4ccsc4)CC3)CC2)c1 ZINC000096047185 563978149 /nfs/dbraw/zinc/97/81/49/563978149.db2.gz DCLCUYJGQAICPD-UHFFFAOYSA-N 2 0 346.565 4.688 40 0 EJABRP CC1=C[C@H](C)[C@H](C[NH2+]CC[NH2+]C[C@@H]2[C@H](C)CC(C)=C[C@@H]2C)[C@H](C)C1 ZINC000038583340 213216087 /nfs/dbraw/zinc/21/60/87/213216087.db2.gz XPPZSKFTXPXUHK-NALHQMNBSA-N 2 0 332.576 4.642 40 0 EJABRP CC(C)C1=CC2=CC[C@H]3[C@](C)(C[NH3+])CCC[C@]3(C)[C@@H]2C[C@@H]1CC[NH3+] ZINC000005022265 210365859 /nfs/dbraw/zinc/36/58/59/210365859.db2.gz NMPPZQLCNJPHMH-WWOGRVQXSA-N 2 0 330.560 4.655 40 0 EJABRP CC1=C(C)/C(=C/C=C/C=C2/C(C)=C(C)c3cccc[n+]32)[n+]2ccccc21 ZINC000031949877 563913211 /nfs/dbraw/zinc/91/32/11/563913211.db2.gz WTSOMBFUKCBEQS-WSBPYBAJSA-N 2 0 340.470 4.814 40 0 EJABRP Cc1ccc(C[NH+]2CCC3(CC[C@H]3[N@H+](C)Cc3ccco3)CC2)s1 ZINC000096051559 563978594 /nfs/dbraw/zinc/97/85/94/563978594.db2.gz CLVODXIOFMVEAT-LJQANCHMSA-N 2 0 344.524 4.526 40 0 EJABRP CC[NH+](CC)CCC[C@H](C)Nc1cc(C)[nH+]c2cc(N(C)C)ccc12 ZINC000001556988 209757990 /nfs/dbraw/zinc/75/79/90/209757990.db2.gz HFCFNELXMSXBBS-INIZCTEOSA-N 2 0 342.531 4.532 40 0 EJABRP CC1=C(C)/C(=C\C=C\C=C2\C(C)=C(C)c3cccc[n+]32)[n+]2ccccc21 ZINC000031949878 563913183 /nfs/dbraw/zinc/91/31/83/563913183.db2.gz WTSOMBFUKCBEQS-GIPNHUFHSA-N 2 0 340.470 4.814 40 0 EJABRP Cc1ccc(C[NH+]2C[C@H]3c4ccccc4[C@H]([N@@H+](C)C(C)C)[C@H]3C2)s1 ZINC000096058321 563978787 /nfs/dbraw/zinc/97/87/87/563978787.db2.gz DYJOFEXQQHVOEM-ACRUOGEOSA-N 2 0 340.536 4.667 40 0 EJABRP CC1(C)C=C(c2c[nH]c(C3=CC(C)(C)[NH2+]C(C)(C)C3)c2)CC(C)(C)[NH2+]1 ZINC000000312604 563996771 /nfs/dbraw/zinc/99/67/71/563996771.db2.gz ZMSCJHLUUHABJJ-UHFFFAOYSA-N 2 0 341.543 4.883 40 0 EJABRP c1ccc(C[N@@H+]2CC[C@H]([NH2+]C3CCCC3)[C@@H](c3ccccc3)C2)cc1 ZINC000012113179 564127847 /nfs/dbraw/zinc/12/78/47/564127847.db2.gz NCIDXTBGDVKDPB-PKTZIBPZSA-N 2 0 334.507 4.577 40 0 EJABRP CC1=C[C@H](C)[C@H](C[NH2+]CC[NH2+]C[C@H]2[C@@H](C)C=C(C)C[C@@H]2C)[C@H](C)C1 ZINC000022938749 202094914 /nfs/dbraw/zinc/09/49/14/202094914.db2.gz XPPZSKFTXPXUHK-BPIQYHPVSA-N 2 0 332.576 4.642 40 0 EJABRP CC[NH+](CC)CCC[C@@H](C)Nc1cc(C)[nH+]c2ccc(N(C)C)cc12 ZINC000002033767 563418656 /nfs/dbraw/zinc/41/86/56/563418656.db2.gz UBFRBEMNLDGLCO-MRXNPFEDSA-N 2 0 342.531 4.532 40 0 EJABRP C[NH+](C)C[C@@H]1CCCCCCCCCCCC[C@@H](C[NH+](C)C)C1=O ZINC000005837354 563551775 /nfs/dbraw/zinc/55/17/75/563551775.db2.gz BAXULGVCSVLJSN-PMACEKPBSA-N 2 0 338.580 4.606 40 0 EJABRP C[NH+](C)C[C@H]1CCCCCCCCCCCC[C@H](C[NH+](C)C)C1=O ZINC000005837348 563551906 /nfs/dbraw/zinc/55/19/06/563551906.db2.gz BAXULGVCSVLJSN-WOJBJXKFSA-N 2 0 338.580 4.606 40 0 EJABRP c1ccc(C[N@@H+]2CC[C@@H]([NH2+]C3CCCCC3)[C@H](c3ccccc3)C2)cc1 ZINC000034086993 564050256 /nfs/dbraw/zinc/05/02/56/564050256.db2.gz GGBZYOBTRJQSDZ-BJKOFHAPSA-N 2 0 348.534 4.967 40 0 EJABRP c1ccc(C[N@@H+]2CC[C@@H]([NH2+]C3CCCC3)[C@@H](c3ccccc3)C2)cc1 ZINC000012113178 564127856 /nfs/dbraw/zinc/12/78/56/564127856.db2.gz NCIDXTBGDVKDPB-DHIUTWEWSA-N 2 0 334.507 4.577 40 0 EJABRP