smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COCCN1CC=CC[C@H](C2CC[NH+](Cc3ccc(N4CCOCC4)c(F)c3)CC2)C1=O ZINC000072371081 556937306 /nfs/dbraw/zinc/93/73/06/556937306.db2.gz KBVUKHFJKPUMFY-JOCHJYFZSA-N 1 0 445.579 2.925 40 10 IFCBRO C[NH+]1CCN(c2ccc(CNC(=O)c3ccc(I)cc3)cc2)CC1 ZINC000216931986 557162444 /nfs/dbraw/zinc/16/24/44/557162444.db2.gz HWOLVHBMCSKXTP-UHFFFAOYSA-N 1 0 435.309 2.973 40 10 IFCBRO CC1=NN(c2ccccc2)C(=O)C1=CNc1cc2[nH]c(=O)[nH]c2cc1N1CC[NH+](C)CC1 ZINC000408527538 555718109 /nfs/dbraw/zinc/71/81/09/555718109.db2.gz DQBHAFJVZKBFMC-VKAVYKQESA-N 1 0 431.500 2.739 40 10 IFCBRO CC(=O)N1CCCc2cc([C@@H](O)C[NH+]3CCN(c4ccc5c(c4)OCCO5)CC3)ccc21 ZINC000019017792 556692464 /nfs/dbraw/zinc/69/24/64/556692464.db2.gz YLXBOEWHXPGZSR-QHCPKHFHSA-N 1 0 437.540 2.613 40 10 IFCBRO CC(=O)N1C[C@H](C(N)=O)[C@@H](c2ccc(C[N@@H+](C)Cc3ccc(N4CCCC4)cc3)cc2)C1 ZINC000019699235 556858517 /nfs/dbraw/zinc/85/85/17/556858517.db2.gz OETYWOFXEMKHFS-RPBOFIJWSA-N 1 0 434.584 2.966 40 10 IFCBRO C[NH+]1CCN(c2ccc(CNS(=O)(=O)Cc3ccc(Br)cc3)cc2)CC1 ZINC000216949016 557164978 /nfs/dbraw/zinc/16/49/78/557164978.db2.gz HULHDDLFWDJVFC-UHFFFAOYSA-N 1 0 438.391 2.821 40 10 IFCBRO CN(C)c1ccc([C@H]2NC3=NCN(CCC[NH+](C)C)CN3c3nc4ccccc4n32)cc1 ZINC000013638265 556541587 /nfs/dbraw/zinc/54/15/87/556541587.db2.gz IDGVFFMTDKAWOC-QFIPXVFZSA-N 1 0 432.576 2.597 40 10 IFCBRO COc1cc2c(cc1S(=O)(=O)NCc1ccc(N3CC[NH+](C)CC3)cc1)CCCC2 ZINC000224095538 557560034 /nfs/dbraw/zinc/56/00/34/557560034.db2.gz NWCXUZBTFJKGBI-UHFFFAOYSA-N 1 0 429.586 2.804 40 10 IFCBRO CSc1ccc(S(=O)(=O)NCc2ccc(N3CC[NH+](C)CC3)cc2)cc1NC(C)=O ZINC000225155905 557693400 /nfs/dbraw/zinc/69/34/00/557693400.db2.gz UGNCUOQKLYUZRO-UHFFFAOYSA-N 1 0 448.614 2.597 40 10 IFCBRO COc1cc(N2CCOCC2)ccc1C[N@H+](CCCN1CCOCC1)Cc1cccnc1 ZINC000013569079 132350656 /nfs/dbraw/zinc/35/06/56/132350656.db2.gz DBDMOGGBCCSQKE-UHFFFAOYSA-N 1 0 440.588 2.651 40 10 IFCBRO COC(=O)c1ccc(/C=C2\SC(=S)N(CCCC(=O)OCC[NH+](C)C)C2=O)cc1 ZINC000012274876 521937734 /nfs/dbraw/zinc/93/77/34/521937734.db2.gz DSQVLORJIZXXTJ-SSZFMOIBSA-N 1 0 436.555 2.559 40 10 IFCBRO COc1ccc(/C=C/C(=O)NCc2ccc(N3CC[NH+](C)CC3)cc2)c(OC)c1OC ZINC000216931517 557162456 /nfs/dbraw/zinc/16/24/56/557162456.db2.gz XLEPWFYFQVDCAL-XYOKQWHBSA-N 1 0 425.529 2.794 40 10 IFCBRO CN(C)c1ccc([C@@H]2NC3=NCN(CCC[NH+](C)C)CN3c3nc4ccccc4n32)cc1 ZINC000013638262 556541549 /nfs/dbraw/zinc/54/15/49/556541549.db2.gz IDGVFFMTDKAWOC-JOCHJYFZSA-N 1 0 432.576 2.597 40 10 IFCBRO CCN(CC)c1ccc(C[N@@H+]2CCc3c(=O)[nH]c(N4C[C@H](C)O[C@@H](C)C4)nc3C2)c(O)c1 ZINC000019526492 569226870 /nfs/dbraw/zinc/22/68/70/569226870.db2.gz LWMCMKXYLRAPCU-IRXDYDNUSA-N 1 0 441.576 2.906 40 10 IFCBRO CC(=O)N1C[C@H](C(N)=O)[C@@H](c2ccc(C[N@@H+](C)Cc3ccc4c(c3)CCCN4C)cc2)C1 ZINC000019699236 556858632 /nfs/dbraw/zinc/85/86/32/556858632.db2.gz XAELNEYRWDHURJ-RPWUZVMVSA-N 1 0 434.584 2.748 40 10 IFCBRO COc1ccc(C[NH+]2CCC(O)(Cn3nc(-c4cccs4)ccc3=O)CC2)c(O)c1 ZINC000012328189 524024259 /nfs/dbraw/zinc/02/42/59/524024259.db2.gz BPCMLFSXZNZVRH-UHFFFAOYSA-N 1 0 427.526 2.713 40 10 IFCBRO CCOC(=O)CCN(CCC[NH+](C)C)c1cc(O)c2c(c1O)C(=O)c1ccccc1C2=O ZINC000005393060 556049922 /nfs/dbraw/zinc/04/99/22/556049922.db2.gz MXXKBRRQCMJOMQ-UHFFFAOYSA-N 1 0 440.496 2.585 40 10 IFCBRO COc1ccc(N2CCC[N@H+](CC3CCN(C(=O)c4cn(C)nc4C)CC3)CC2)cc1 ZINC000072338553 524405192 /nfs/dbraw/zinc/40/51/92/524405192.db2.gz UAGWXDQDCXZTKE-UHFFFAOYSA-N 1 0 425.577 2.802 40 10 IFCBRO COc1ccc(N2CCC[N@H+](CC3CCN(C(=O)c4cnn(C)c4C)CC3)CC2)cc1 ZINC000072338554 524405762 /nfs/dbraw/zinc/40/57/62/524405762.db2.gz MOSRWHLSOVDGMW-UHFFFAOYSA-N 1 0 425.577 2.802 40 10 IFCBRO CCN(c1ccc(C(=O)NCc2ccc(N3CC[NH+](C)CC3)cc2)cc1)S(=O)(=O)CC ZINC000222405171 557338657 /nfs/dbraw/zinc/33/86/57/557338657.db2.gz XTHJIBCPWOFOHA-UHFFFAOYSA-N 1 0 444.601 2.544 40 10 IFCBRO COCCN1CC=CC[C@@H](C2CC[NH+](Cc3ccc(N4CCOCC4)c(F)c3)CC2)C1=O ZINC000072371082 556937332 /nfs/dbraw/zinc/93/73/32/556937332.db2.gz KBVUKHFJKPUMFY-QFIPXVFZSA-N 1 0 445.579 2.925 40 10 IFCBRO CNc1nc([C@@H]2CCCCN2Cc2ccc(N3CCOCC3)c(F)c2)nc2c1C[NH2+]CC2 ZINC000072372308 556942206 /nfs/dbraw/zinc/94/22/06/556942206.db2.gz DGVHZGDYKHSYKX-QFIPXVFZSA-N 1 0 440.567 2.867 40 10 IFCBRO CNc1nc([C@H]2CCCCN2Cc2ccc(N3CCOCC3)c(F)c2)nc2c1C[NH2+]CC2 ZINC000072372309 556942282 /nfs/dbraw/zinc/94/22/82/556942282.db2.gz DGVHZGDYKHSYKX-JOCHJYFZSA-N 1 0 440.567 2.867 40 10 IFCBRO COc1ccc(N2CCC[N@H+](CC3CCN(C(=O)CCCn4cncn4)CC3)CC2)cc1 ZINC000072338567 524405649 /nfs/dbraw/zinc/40/56/49/524405649.db2.gz GIQDCIBLUXOEER-UHFFFAOYSA-N 1 0 440.592 2.518 40 10 IFCBRO CC1=NN(c2ccc(F)cc2)C(=O)C1=CNc1cc2[nH]c(=O)[nH]c2cc1N1CC[NH+](C)CC1 ZINC000408528120 555724797 /nfs/dbraw/zinc/72/47/97/555724797.db2.gz FFXPKHJGRJFKIP-LGMDPLHJSA-N 1 0 449.490 2.878 40 10 IFCBRO CN(C)c1ccc(C[NH2+][C@H]2CO[C@H]3[C@@H]2OC[C@@H]3n2cc(CC3CCCCC3)nn2)cc1 ZINC000005396135 291343097 /nfs/dbraw/zinc/34/30/97/291343097.db2.gz KJHICENDBTYHPS-CJRSTVEYSA-N 1 0 425.577 2.964 40 10 biogenic,in-vitro IFCBRO CC(=O)N1CCCc2cc([C@H](O)C[NH+]3CCN(c4ccc5c(c4)OCCO5)CC3)ccc21 ZINC000019017794 556692522 /nfs/dbraw/zinc/69/25/22/556692522.db2.gz YLXBOEWHXPGZSR-HSZRJFAPSA-N 1 0 437.540 2.613 40 10 IFCBRO O=C1CC[C@@H]([NH2+]Cc2ccc(O)c(CN3CCOCC3)c2)[C@H](c2cc(F)cc(F)c2)N1 ZINC000019293001 556732460 /nfs/dbraw/zinc/73/24/60/556732460.db2.gz NTZKSHNWHNRISJ-OFNKIYASSA-N 1 0 431.483 2.612 40 10 IFCBRO CN(C)C(=O)c1ccc(C2CC[NH+](Cc3ccc(N4CCOCC4)c(F)c3)CC2)nc1N ZINC000019765752 556910777 /nfs/dbraw/zinc/91/07/77/556910777.db2.gz FRNYZVVMOXVSNF-UHFFFAOYSA-N 1 0 441.551 2.721 40 10 IFCBRO CN(C)c1ccc(CN2CC[C@@H]3[C@H]2C(=O)NC[C@H](CCC(=O)Nc2ccccc2)[N@@H+]3C)cc1 ZINC000035442473 522180948 /nfs/dbraw/zinc/18/09/48/522180948.db2.gz RYSWPKVXAPFOPT-ARNLJNQMSA-N 1 0 449.599 2.545 40 10 biogenic,in-vitro IFCBRO COCCN1C(=O)CCC[C@@H]2[C@H]1CCC[N@@H+]2CC1(O)CCN(c2ccc(OC)cc2)CC1 ZINC000585285068 557224904 /nfs/dbraw/zinc/22/49/04/557224904.db2.gz VTHVJTWGTVEUSL-DHIUTWEWSA-N 1 0 445.604 2.518 40 10 IFCBRO C[NH+]1CCN(c2ccc(CNC(=O)c3ccccc3I)cc2)CC1 ZINC000216932084 557162341 /nfs/dbraw/zinc/16/23/41/557162341.db2.gz JQZFZGXDEJGYJO-UHFFFAOYSA-N 1 0 435.309 2.973 40 10 IFCBRO