smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[NH2+][C@@H](CC1C(=S)N=CN1C)C(=O)[O-] ZINC000001492827 560180691 /nfs/dbraw/zinc/18/06/91/560180691.db2.gz VBMIRSPJYVMQOI-YFKPBYRVSA-N 0 1 215.278 -0.076 1 0 in-vitro BBAFMN O=C1NC(=O)[C@]2(CC[C@H](O)C2)c2cc[n+]([O-])cc21 ZINC000001578525 182794347 /nfs/dbraw/zinc/79/43/47/182794347.db2.gz KEVNMSQFSQVFJG-MADCSZMMSA-N 0 1 248.238 -0.627 1 0 BBAFMN Cc1nc(N)c(N2CC[NH2+]CC2)c(=O)[n-]1 ZINC000005503677 132317589 /nfs/dbraw/zinc/31/75/89/132317589.db2.gz BMSARQMIZSIXLI-UHFFFAOYSA-N 0 1 209.253 -0.518 1 0 BBAFMN O=C1NC(=O)/C(=C2\CCNC(=O)c3[nH]ccc32)N1 ZINC000013375045 187391848 /nfs/dbraw/zinc/39/18/48/187391848.db2.gz MOYLWFAZPQYOGQ-VURMDHGXSA-N 0 1 246.226 -0.301 1 0 BBAFMN COC[C@H](CO[P@](=O)([O-])OCC[NH3+])OC ZINC000013533386 560218764 /nfs/dbraw/zinc/21/87/64/560218764.db2.gz PTCHLTYDAIWNSD-SSDOTTSWSA-N 0 1 243.196 -0.260 1 0 in-vitro BBAFMN CN1CCc2c(N)cc3[nH]c(=O)c(=O)[nH]c3c2C1 ZINC000013743364 173168388 /nfs/dbraw/zinc/16/83/88/173168388.db2.gz DPEQCVBJEVXNMC-UHFFFAOYSA-N 0 1 246.270 -0.214 1 0 BBAFMN NCC(=O)Nc1ccc(S(N)(=O)=O)cc1F ZINC000013800436 181355236 /nfs/dbraw/zinc/35/52/36/181355236.db2.gz XEGPEHSCCFHDOS-UHFFFAOYSA-N 0 1 247.251 -0.630 1 0 BBAFMN C[N@H+]1CC[C@H](Cc2nn[nH]n2)C[C@@H]1C(=O)[O-] ZINC000013860735 173146637 /nfs/dbraw/zinc/14/66/37/173146637.db2.gz ASAOZFZSGMKKJJ-NKWVEPMBSA-N 0 1 225.252 -0.463 1 0 BBAFMN O=c1[nH]c(=O)c(Cl)c(N2CCOCC2)[nH]1 ZINC000014972679 132322729 /nfs/dbraw/zinc/32/27/29/132322729.db2.gz XNTFHFBBZXDZLD-UHFFFAOYSA-N 0 1 231.639 -0.447 1 0 BBAFMN COCc1cc(=O)n2nc(NC(C)=O)[nH]c2n1 ZINC000018085901 522937844 /nfs/dbraw/zinc/93/78/44/522937844.db2.gz MHLREAFDTAOVJZ-UHFFFAOYSA-N 0 1 237.219 -0.065 1 0 BBAFMN COc1cccc2c1ncn(-c1nn[nH]n1)c2=O ZINC000026479738 175298147 /nfs/dbraw/zinc/29/81/47/175298147.db2.gz CLSRVSGUNUEBGJ-UHFFFAOYSA-N 0 1 244.214 -0.093 1 0 BBAFMN CC(C)OC[C@@H]1CNc2nc(N)[nH]c(=O)c2N1 ZINC000027518714 167264386 /nfs/dbraw/zinc/26/43/86/167264386.db2.gz CBKWSFVHFUICDD-LURJTMIESA-N 0 1 239.279 -0.017 1 0 BBAFMN CC(C)OC[C@H]1CNc2nc(N)[nH]c(=O)c2N1 ZINC000027518715 167272303 /nfs/dbraw/zinc/27/23/03/167272303.db2.gz CBKWSFVHFUICDD-ZCFIWIBFSA-N 0 1 239.279 -0.017 1 0 BBAFMN CCCOC[C@@H]1CNc2nc(N)[nH]c(=O)c2N1 ZINC000027519163 169309796 /nfs/dbraw/zinc/30/97/96/169309796.db2.gz CNRYSLZZRLCXAX-LURJTMIESA-N 0 1 239.279 -0.015 1 0 BBAFMN CCCOC[C@H]1CNc2nc(N)[nH]c(=O)c2N1 ZINC000027519165 169309449 /nfs/dbraw/zinc/30/94/49/169309449.db2.gz CNRYSLZZRLCXAX-ZCFIWIBFSA-N 0 1 239.279 -0.015 1 0 BBAFMN C/C=C/C=c1\[nH]c(=O)/c(=C/C=C/C)[nH]c1=O ZINC000028092113 188110417 /nfs/dbraw/zinc/11/04/17/188110417.db2.gz KIDNJVTVYIIMEZ-UXXNSPMGSA-N 0 1 218.256 -0.224 1 0 BBAFMN O[C@@H]1C=C[C@@H](NCc2ccccc2)[C@@H](O)[C@@H]1O ZINC000028475860 183186716 /nfs/dbraw/zinc/18/67/16/183186716.db2.gz KBEJCSPRYFMBJJ-FDYHWXHSSA-N 0 1 235.283 -0.203 1 0 BBAFMN O[C@@H]1[C@H](NCc2ccccc2)C=C[C@H](O)[C@H]1O ZINC000028475862 183230512 /nfs/dbraw/zinc/23/05/12/183230512.db2.gz KBEJCSPRYFMBJJ-YVECIDJPSA-N 0 1 235.283 -0.203 1 0 BBAFMN O[C@@H]1C=C[C@H](NCc2ccccc2)[C@@H](O)[C@@H]1O ZINC000028475865 183187159 /nfs/dbraw/zinc/18/71/59/183187159.db2.gz KBEJCSPRYFMBJJ-UMSGYPCISA-N 0 1 235.283 -0.203 1 0 BBAFMN O[C@H]1[C@H](O)[C@@H](NCc2ccccc2)C=C[C@@H]1O ZINC000028475868 183230419 /nfs/dbraw/zinc/23/04/19/183230419.db2.gz KBEJCSPRYFMBJJ-WUHRBBMRSA-N 0 1 235.283 -0.203 1 0 BBAFMN NC(=O)c1n[nH]nc1-n1nnc2ccccc21 ZINC000038524772 181312767 /nfs/dbraw/zinc/31/27/67/181312767.db2.gz FYMOGKDTEHLVFW-UHFFFAOYSA-N 0 1 229.203 -0.363 1 0 BBAFMN NC(=O)c1n[nH]nc1-n1nnc2cc(F)ccc21 ZINC000039122105 181312943 /nfs/dbraw/zinc/31/29/43/181312943.db2.gz STOLRNLBTYARHP-UHFFFAOYSA-N 0 1 247.193 -0.223 1 0 BBAFMN CN(C)c1nc(N2CCOCC2)cc(=O)[nH]1 ZINC000066259343 132390580 /nfs/dbraw/zinc/39/05/80/132390580.db2.gz XJQQNUIAWBKNIC-UHFFFAOYSA-N 0 1 224.264 -0.328 1 0 BBAFMN NC(=O)C[C@@H]([NH3+])C(=O)N1CCCC1C(=O)[O-] ZINC000069486453 574415736 /nfs/dbraw/zinc/41/57/36/574415736.db2.gz KYBRDHXZEUUTSQ-RXMQYKEDSA-N 0 1 229.236 -0.903 1 0 endogenous,in-vitro BBAFMN NC(=O)C[C@H]([NH3+])C(=O)N1CCCC1C(=O)[O-] ZINC000069486455 574415740 /nfs/dbraw/zinc/41/57/40/574415740.db2.gz KYBRDHXZEUUTSQ-YFKPBYRVSA-N 0 1 229.236 -0.903 1 0 endogenous,in-vitro BBAFMN [NH3+]CC(=O)NC(Cc1cnc[nH]1)C(=O)[O-] ZINC000069486918 574415951 /nfs/dbraw/zinc/41/59/51/574415951.db2.gz NJRWUXGOHCJYNV-UHFFFAOYSA-N 0 1 212.209 -0.688 1 0 endogenous,in-vitro BBAFMN C[C@@H]([NH3+])C(=O)NC(Cc1cnc[nH]1)C(=O)[O-] ZINC000100385792 574417282 /nfs/dbraw/zinc/41/72/82/574417282.db2.gz APIVQLQYANRANJ-RXMQYKEDSA-N 0 1 226.236 -0.299 1 0 endogenous,in-vitro BBAFMN C[C@H]([NH3+])C(=O)NC(Cc1cnc[nH]1)C(=O)[O-] ZINC000100385795 574417296 /nfs/dbraw/zinc/41/72/96/574417296.db2.gz APIVQLQYANRANJ-YFKPBYRVSA-N 0 1 226.236 -0.299 1 0 endogenous,in-vitro BBAFMN CC[C@@H](C)C(NC(=O)[C@H]([NH3+])CC(N)=O)C(=O)[O-] ZINC000100386058 574417420 /nfs/dbraw/zinc/41/74/20/574417420.db2.gz FJXMWERSKSPKLU-PHDIDXHHSA-N 0 1 245.279 -0.364 1 0 endogenous,in-vitro BBAFMN CC[C@H](C)C(NC(=O)[C@H]([NH3+])CC(N)=O)C(=O)[O-] ZINC000100386063 574417416 /nfs/dbraw/zinc/41/74/16/574417416.db2.gz FJXMWERSKSPKLU-NTSWFWBYSA-N 0 1 245.279 -0.364 1 0 endogenous,in-vitro BBAFMN CC[C@@H](C)C(NC(=O)[C@@H]([NH3+])CC(N)=O)C(=O)[O-] ZINC000100386066 574417452 /nfs/dbraw/zinc/41/74/52/574417452.db2.gz FJXMWERSKSPKLU-RITPCOANSA-N 0 1 245.279 -0.364 1 0 endogenous,in-vitro BBAFMN CC[C@H](C)C(NC(=O)[C@@H]([NH3+])CC(N)=O)C(=O)[O-] ZINC000100386068 571804523 /nfs/dbraw/zinc/80/45/23/571804523.db2.gz FJXMWERSKSPKLU-WDSKDSINSA-N 0 1 245.279 -0.364 1 0 endogenous,in-vitro BBAFMN CC(C)CC(NC(=O)[C@H]([NH3+])CC(N)=O)C(=O)[O-] ZINC000100386072 574417431 /nfs/dbraw/zinc/41/74/31/574417431.db2.gz QOVWDIIAPQZHBJ-ZCFIWIBFSA-N 0 1 245.279 -0.364 1 0 endogenous,in-vitro BBAFMN CC(C)CC(NC(=O)[C@@H]([NH3+])CC(N)=O)C(=O)[O-] ZINC000100386074 574417410 /nfs/dbraw/zinc/41/74/10/574417410.db2.gz QOVWDIIAPQZHBJ-LURJTMIESA-N 0 1 245.279 -0.364 1 0 endogenous,in-vitro BBAFMN CC(C)C(NC(=O)[C@H]([NH3+])CC(N)=O)C(=O)[O-] ZINC000100386134 574417462 /nfs/dbraw/zinc/41/74/62/574417462.db2.gz PROXYFBAAMFGDY-RXMQYKEDSA-N 0 1 231.252 -0.754 1 0 endogenous,in-vitro BBAFMN CC(C)C(NC(=O)[C@@H]([NH3+])CC(N)=O)C(=O)[O-] ZINC000100386137 574417476 /nfs/dbraw/zinc/41/74/76/574417476.db2.gz PROXYFBAAMFGDY-YFKPBYRVSA-N 0 1 231.252 -0.754 1 0 endogenous,in-vitro BBAFMN C[C@@H](O)[C@@H](N)C(=O)NC(CCCC[NH3+])C(=O)[O-] ZINC000100388286 571809672 /nfs/dbraw/zinc/80/96/72/571809672.db2.gz GSYMTLKCWCEZAJ-HTRCEHHLSA-N 0 1 247.295 -0.775 1 0 endogenous,in-vitro BBAFMN C[C@H](O)[C@@H](N)C(=O)NC(CCCC[NH3+])C(=O)[O-] ZINC000100388291 574418262 /nfs/dbraw/zinc/41/82/62/574418262.db2.gz GSYMTLKCWCEZAJ-POYBYMJQSA-N 0 1 247.295 -0.775 1 0 endogenous,in-vitro BBAFMN C[C@@H](O)[C@H](N)C(=O)NC(CCCC[NH3+])C(=O)[O-] ZINC000100388295 574418268 /nfs/dbraw/zinc/41/82/68/574418268.db2.gz GSYMTLKCWCEZAJ-SVRRBLITSA-N 0 1 247.295 -0.775 1 0 endogenous,in-vitro BBAFMN C[C@H](O)[C@H](N)C(=O)NC(CCCC[NH3+])C(=O)[O-] ZINC000100388298 571809998 /nfs/dbraw/zinc/80/99/98/571809998.db2.gz GSYMTLKCWCEZAJ-XPUUQOCRSA-N 0 1 247.295 -0.775 1 0 endogenous,in-vitro BBAFMN [NH3+][C@@](O)(Cc1ccccc1)S(=O)(=O)[O-] ZINC000205418401 388583838 /nfs/dbraw/zinc/58/38/38/388583838.db2.gz UGLBFYNFSPFORE-MRVPVSSYSA-N 0 1 217.246 -0.278 2 0 BBAFMN [NH3+][C@](O)(Cc1ccccc1)S(=O)(=O)[O-] ZINC000205418415 388583773 /nfs/dbraw/zinc/58/37/73/388583773.db2.gz UGLBFYNFSPFORE-QMMMGPOBSA-N 0 1 217.246 -0.278 2 0 BBAFMN