smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC[C@@H](C)n1c(=O)c2sccc2[nH]c1=S ZINC000000425426 384530236 /nfs/dbraw/zinc/53/02/36/384530236.db2.gz YQNLQFMBABKCRY-ZCFIWIBFSA-N 0 2 240.353 3.092 10 0 BGAELN CC[C@H](C)n1c(=O)c2sccc2[nH]c1=S ZINC000000425427 384531591 /nfs/dbraw/zinc/53/15/91/384531591.db2.gz YQNLQFMBABKCRY-LURJTMIESA-N 0 2 240.353 3.092 10 0 BGAELN Oc1cc(Cl)c(O)c(Cl)c1Cl ZINC000000896614 183257038 /nfs/dbraw/zinc/25/70/38/183257038.db2.gz ZIIRLFNUZROIBX-UHFFFAOYSA-N 0 2 213.447 3.058 10 0 in-vitro BGAELN CCOC(=O)C(C)(C)Cc1ccc(S)cc1 ZINC000002583543 170186379 /nfs/dbraw/zinc/18/63/79/170186379.db2.gz GARCOZSVVMBQFJ-UHFFFAOYSA-N 0 2 238.352 3.107 10 0 in-vitro BGAELN CC(C)C1CCC2(C)CC(O)C3(C)CCC12O3 ZINC000004098254 560195398 /nfs/dbraw/zinc/19/53/98/560195398.db2.gz VLIUMVVQGMLOJG-SEBNEYGDSA-N 0 2 238.371 3.131 10 0 in-vitro BGAELN S=c1[nH]nc(CCc2ccc(Cl)cc2)o1 ZINC000005634028 183315401 /nfs/dbraw/zinc/31/54/01/183315401.db2.gz OZKUZMODTURYAH-UHFFFAOYSA-N 0 2 240.715 3.171 10 0 BGAELN Cc1c(Cl)c(C)c(C=O)c(O)c1Cl ZINC000005697005 411187434 /nfs/dbraw/zinc/18/74/34/411187434.db2.gz MOBRZJJAUBTFCI-UHFFFAOYSA-N 0 2 219.067 3.128 10 0 BGAELN Oc1csc2ccc3ccccc3c12 ZINC000006118331 342773785 /nfs/dbraw/zinc/77/37/85/342773785.db2.gz KLRNDFGOYWAXOU-UHFFFAOYSA-N 0 2 200.262 3.128 10 0 BGAELN O=C(c1ccccc1)c1ccccc1S ZINC000006829426 342784024 /nfs/dbraw/zinc/78/40/24/342784024.db2.gz SPEXCGKGVJUPGG-UHFFFAOYSA-N 0 2 214.289 3.206 10 0 BGAELN Sc1ccc2c(c1)ncn2-c1ccccc1 ZINC000013798298 384372039 /nfs/dbraw/zinc/37/20/39/384372039.db2.gz QJMFHEHQAWFOPG-UHFFFAOYSA-N 0 2 226.304 3.314 10 0 BGAELN COc1c(Cl)cc(Cl)c(O)c1Cl ZINC000014769778 388015894 /nfs/dbraw/zinc/01/58/94/388015894.db2.gz CKMBXEUDRVYVLB-UHFFFAOYSA-N 0 2 227.474 3.361 10 0 BGAELN C[C@H]1[C@H](Nc2ccc(C(=O)[O-])c[nH+]2)CCC[C@@H]1C ZINC000019845002 188174333 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344139176 /nfs/dbraw/zinc/13/91/76/344139176.db2.gz AHBKHOGVLKUYAT-JTQLQIEISA-N 0 2 242.278 3.013 10 0 BGAELN O=C(Nc1ccccc1)c1ccccc1S ZINC000026722564 182378419 /nfs/dbraw/zinc/37/84/19/182378419.db2.gz UNNFUOQPVNQPFU-UHFFFAOYSA-N 0 2 229.304 3.228 10 0 BGAELN O=C([O-])c1ccc2[nH+]c3ccccc3cc2c1 ZINC000033823840 345815640 /nfs/dbraw/zinc/81/56/40/345815640.db2.gz ZCIXDWOBWIAUNV-UHFFFAOYSA-N 0 2 223.231 3.086 10 0 BGAELN Cc1ccc(C(=O)[O-])c2[nH+]c3ccccc3cc12 ZINC000034153417 398343228 /nfs/dbraw/zinc/34/32/28/398343228.db2.gz FUKWAVOOALRGSO-UHFFFAOYSA-N 0 2 237.258 3.395 10 0 BGAELN Cc1cc2cc3ccccc3[nH+]c2c(C(=O)[O-])c1 ZINC000034153419 398343299 /nfs/dbraw/zinc/34/32/99/398343299.db2.gz CAFMSRVQQFFZHO-UHFFFAOYSA-N 0 2 237.258 3.395 10 0 BGAELN Cc1ccc2cc3ccccc3[nH+]c2c1C(=O)[O-] ZINC000034153421 398343301 /nfs/dbraw/zinc/34/33/01/398343301.db2.gz YDSLJWKEQVFSQX-UHFFFAOYSA-N 0 2 237.258 3.395 10 0 BGAELN Cc1cccc2cc3cccc(C(=O)[O-])c3[nH+]c12 ZINC000034153424 398343281 /nfs/dbraw/zinc/34/32/81/398343281.db2.gz MOMKGDFIUWTTFO-UHFFFAOYSA-N 0 2 237.258 3.395 10 0 BGAELN Cc1ccc2[nH+]c3c(cccc3C(=O)[O-])cc2c1 ZINC000034153427 398343231 /nfs/dbraw/zinc/34/32/31/398343231.db2.gz VPBPHLRFFVKLBD-UHFFFAOYSA-N 0 2 237.258 3.395 10 0 BGAELN O=C([O-])c1ccc2cc3ccccc3[nH+]c2c1 ZINC000034153431 398343278 /nfs/dbraw/zinc/34/32/78/398343278.db2.gz HEABMVBRFLKRDB-UHFFFAOYSA-N 0 2 223.231 3.086 10 0 BGAELN O=C([O-])c1cccc2[nH+]c3ccccc3cc21 ZINC000034153432 398343248 /nfs/dbraw/zinc/34/32/48/398343248.db2.gz OOGYVVYCCYJADG-UHFFFAOYSA-N 0 2 223.231 3.086 10 0 BGAELN CC1=C(O)c2cccc3cccc(c32)C1=O ZINC000034541802 345830683 /nfs/dbraw/zinc/83/06/83/345830683.db2.gz OMRZSMCNYUDONI-UHFFFAOYSA-N 0 2 210.232 3.325 10 0 BGAELN C[C@H](Nc1[nH+]cccc1C(=O)[O-])c1cccs1 ZINC000035133921 355844146 /nfs/dbraw/zinc/84/41/46/355844146.db2.gz VMBSUSQVBRDJKS-QMMMGPOBSA-N 0 2 248.307 3.014 10 0 BGAELN C[C@@H](Nc1[nH+]cccc1C(=O)[O-])c1cccs1 ZINC000035133922 355844283 /nfs/dbraw/zinc/84/42/83/355844283.db2.gz VMBSUSQVBRDJKS-MRVPVSSYSA-N 0 2 248.307 3.014 10 0 BGAELN CN(Cc1ccsc1)c1ccc(F)cc1C=O ZINC000035719413 172908798 /nfs/dbraw/zinc/90/87/98/172908798.db2.gz SWIRPOQXHCMUIN-UHFFFAOYSA-N 0 2 249.310 3.336 10 0 BGAELN CCC[NH+](CCC)c1ccc(CCC(=O)[O-])cc1 ZINC000036203014 169152508 /nfs/dbraw/zinc/15/25/08/169152508.db2.gz KUGBQWRELBNPPI-UHFFFAOYSA-N 0 2 249.354 3.330 10 0 BGAELN CCC[C@@H](C)n1c[nH+]c2cc(C(=O)[O-])ccc21 ZINC000036780046 169375724 /nfs/dbraw/zinc/37/57/24/169375724.db2.gz MHJRZKROEVUUHH-SECBINFHSA-N 0 2 232.283 3.096 10 0 BGAELN CCCCCC(=O)C=C(O)c1ccc(OC)cc1 ZINC000037307130 383972455 /nfs/dbraw/zinc/97/24/55/383972455.db2.gz FQDVRSVQUOWQAF-UHFFFAOYSA-N 0 2 248.322 3.417 10 0 BGAELN CC(C)n1c2ccc(C(=O)[O-])cc2[nH+]c1C1CC1 ZINC000037309569 343343104 /nfs/dbraw/zinc/34/31/04/343343104.db2.gz LURUVHXWGKRDJW-UHFFFAOYSA-N 0 2 244.294 3.193 10 0 BGAELN CCc1[nH+]c2cc(C(=O)[O-])ccc2n1[C@@H](C)CC ZINC000037309689 172010694 /nfs/dbraw/zinc/01/06/94/172010694.db2.gz LGIWLXTZQATXDC-VIFPVBQESA-N 0 2 246.310 3.268 10 0 BGAELN CCc1[nH+]c2cc(C(=O)[O-])ccc2n1[C@H](C)CC ZINC000037309691 172010470 /nfs/dbraw/zinc/01/04/70/172010470.db2.gz LGIWLXTZQATXDC-SECBINFHSA-N 0 2 246.310 3.268 10 0 BGAELN CCCc1[nH+]c2cc(C(=O)[O-])ccc2n1C1CC1 ZINC000037309705 361902719 /nfs/dbraw/zinc/90/27/19/361902719.db2.gz FPSDKOGMUDATQN-UHFFFAOYSA-N 0 2 244.294 3.022 10 0 BGAELN Fc1cccc(F)c1Nc1nsnc1Cl ZINC000037372011 348355541 /nfs/dbraw/zinc/35/55/41/348355541.db2.gz BIRSERSDCXJUAJ-UHFFFAOYSA-N 0 2 247.657 3.213 10 0 BGAELN CC(C)CC[N@@H+](CCC(=O)[O-])c1ccccc1 ZINC000037595130 409737744 /nfs/dbraw/zinc/73/77/44/409737744.db2.gz DYPJWLMKFHEIDK-UHFFFAOYSA-N 0 2 235.327 3.014 10 0 BGAELN CC(C)CC[N@H+](CCC(=O)[O-])c1ccccc1 ZINC000037595130 409737735 /nfs/dbraw/zinc/73/77/35/409737735.db2.gz DYPJWLMKFHEIDK-UHFFFAOYSA-N 0 2 235.327 3.014 10 0 BGAELN CCCCC[N@H+]1CCCc2c(C(=O)[O-])cccc21 ZINC000037595866 132344840 /nfs/dbraw/zinc/34/48/40/132344840.db2.gz GLPVVOANQBVYSM-UHFFFAOYSA-N 0 2 247.338 3.328 10 0 BGAELN CCCCC[N@@H+]1CCCc2c(C(=O)[O-])cccc21 ZINC000037595866 132344838 /nfs/dbraw/zinc/34/48/38/132344838.db2.gz GLPVVOANQBVYSM-UHFFFAOYSA-N 0 2 247.338 3.328 10 0 BGAELN O=C(Cc1c(F)cccc1Cl)C(F)(F)F ZINC000038125253 350308065 /nfs/dbraw/zinc/30/80/65/350308065.db2.gz FPRYZZXHBKTYMD-UHFFFAOYSA-N 0 2 240.583 3.153 10 0 BGAELN O=C([O-])CCCCCCCCCn1cc[nH+]c1 ZINC000039296093 358222203 /nfs/dbraw/zinc/22/22/03/358222203.db2.gz DOJPUPKORVKCJK-UHFFFAOYSA-N 0 2 238.331 3.089 10 0 in-vitro BGAELN O=C(O)OCc1ccc(Cl)cc1Cl ZINC000039642982 343391751 /nfs/dbraw/zinc/39/17/51/343391751.db2.gz ABKCUNWFYBIJEP-UHFFFAOYSA-N 0 2 221.039 3.188 10 0 BGAELN CC[C@H](C)Oc1c(C(=O)[O-])c[nH+]c2ccccc21 ZINC000041718891 171356353 /nfs/dbraw/zinc/35/63/53/171356353.db2.gz CFODPHHNQBWZQE-VIFPVBQESA-N 0 2 245.278 3.110 10 0 BGAELN CCCC(=O)C=C(O)c1ccc(SC)cc1 ZINC000042413565 188323743 /nfs/dbraw/zinc/32/37/43/188323743.db2.gz MNGIMZGENSSJNM-UHFFFAOYSA-N 0 2 236.336 3.351 10 0 BGAELN CC[C@H](C)[C@@H](C)n1c[nH+]c2cc(C(=O)[O-])ccc21 ZINC000042558085 171367533 /nfs/dbraw/zinc/36/75/33/171367533.db2.gz NDQNWEPSBHJWBA-VHSXEESVSA-N 0 2 246.310 3.342 10 0 BGAELN CC[C@H](C)[C@H](C)n1c[nH+]c2cc(C(=O)[O-])ccc21 ZINC000042558091 171392100 /nfs/dbraw/zinc/39/21/00/171392100.db2.gz NDQNWEPSBHJWBA-UWVGGRQHSA-N 0 2 246.310 3.342 10 0 BGAELN CC[C@H](C(C)C)n1c[nH+]c2cc(C(=O)[O-])ccc21 ZINC000042592434 171243275 /nfs/dbraw/zinc/24/32/75/171243275.db2.gz UWXGWHQUOCDCSV-GFCCVEGCSA-N 0 2 246.310 3.342 10 0 BGAELN C[C@@H]1CCCC[C@@H]1CNc1cc[nH+]c(C(=O)[O-])c1 ZINC000042869335 176077971 /nfs/dbraw/zinc/07/79/71/176077971.db2.gz BYISDSYOMAEHIX-GHMZBOCLSA-N 0 2 248.326 3.018 10 0 BGAELN C[C@H]1CCCC[C@@H]1CNc1cc[nH+]c(C(=O)[O-])c1 ZINC000042869338 177081003 /nfs/dbraw/zinc/08/10/03/177081003.db2.gz BYISDSYOMAEHIX-WDEREUQCSA-N 0 2 248.326 3.018 10 0 BGAELN C[C@@H]1CCCC[C@H]1CNc1cc[nH+]c(C(=O)[O-])c1 ZINC000042869341 176085584 /nfs/dbraw/zinc/08/55/84/176085584.db2.gz BYISDSYOMAEHIX-MNOVXSKESA-N 0 2 248.326 3.018 10 0 BGAELN C[C@H]1CCCC[C@H]1CNc1cc[nH+]c(C(=O)[O-])c1 ZINC000042869344 177086260 /nfs/dbraw/zinc/08/62/60/177086260.db2.gz BYISDSYOMAEHIX-QWRGUYRKSA-N 0 2 248.326 3.018 10 0 BGAELN O=Cc1ccc2c(Cl)cc(Cl)c(O)c2n1 ZINC000045006487 411143032 /nfs/dbraw/zinc/14/30/32/411143032.db2.gz GMNHGORTGXSGOK-UHFFFAOYSA-N 0 2 242.061 3.060 10 0 BGAELN CC(C)c1cc2nc(N)sc2cc1S ZINC000045236236 343526206 /nfs/dbraw/zinc/52/62/06/343526206.db2.gz ANBQDWCIKDSVKK-UHFFFAOYSA-N 0 2 224.354 3.291 10 0 BGAELN CCCCCC(=O)C=C(O)c1ccsc1 ZINC000050338379 631978191 /nfs/dbraw/zinc/97/81/91/631978191.db2.gz CYIIUZOSHZOYDY-UHFFFAOYSA-N 0 2 224.325 3.470 10 0 BGAELN Cc1ccc2c(c1)CCC[N@@H+]2[C@@H](C)CCC(=O)[O-] ZINC000050956412 132359448 /nfs/dbraw/zinc/35/94/48/132359448.db2.gz IRVXZIVKWIBNND-LBPRGKRZSA-N 0 2 247.338 3.001 10 0 BGAELN Cc1ccc2c(c1)CCC[N@H+]2[C@@H](C)CCC(=O)[O-] ZINC000050956412 132359447 /nfs/dbraw/zinc/35/94/47/132359447.db2.gz IRVXZIVKWIBNND-LBPRGKRZSA-N 0 2 247.338 3.001 10 0 BGAELN Cc1ccc2c(c1)CCC[N@@H+]2[C@H](C)CCC(=O)[O-] ZINC000050956414 132359463 /nfs/dbraw/zinc/35/94/63/132359463.db2.gz IRVXZIVKWIBNND-GFCCVEGCSA-N 0 2 247.338 3.001 10 0 BGAELN Cc1ccc2c(c1)CCC[N@H+]2[C@H](C)CCC(=O)[O-] ZINC000050956414 132359462 /nfs/dbraw/zinc/35/94/62/132359462.db2.gz IRVXZIVKWIBNND-GFCCVEGCSA-N 0 2 247.338 3.001 10 0 BGAELN Cc1cccc([N@@H+](C)CC2(C(=O)[O-])CCCC2)c1 ZINC000051289549 179116425 /nfs/dbraw/zinc/11/64/25/179116425.db2.gz WHFJWDXNVFTNLM-UHFFFAOYSA-N 0 2 247.338 3.076 10 0 BGAELN Cc1cccc([N@H+](C)CC2(C(=O)[O-])CCCC2)c1 ZINC000051289549 179116424 /nfs/dbraw/zinc/11/64/24/179116424.db2.gz WHFJWDXNVFTNLM-UHFFFAOYSA-N 0 2 247.338 3.076 10 0 BGAELN CC[C@@](C)(C[N@@H+](C)c1cc(C)cc(C)c1)C(=O)[O-] ZINC000051290078 171166360 /nfs/dbraw/zinc/16/63/60/171166360.db2.gz MYKZAXJLICERBR-HNNXBMFYSA-N 0 2 249.354 3.241 10 0 BGAELN CC[C@@](C)(C[N@H+](C)c1cc(C)cc(C)c1)C(=O)[O-] ZINC000051290078 171166358 /nfs/dbraw/zinc/16/63/58/171166358.db2.gz MYKZAXJLICERBR-HNNXBMFYSA-N 0 2 249.354 3.241 10 0 BGAELN CCCC1=NN(C2CCCC2)C(=S)C1 ZINC000052305521 350983453 /nfs/dbraw/zinc/98/34/53/350983453.db2.gz XAVWDIALGSGDOE-UHFFFAOYSA-N 0 2 210.346 3.239 10 0 BGAELN CC[C@H](C)Cn1c(C)[nH+]c2cc(C(=O)[O-])ccc21 ZINC000054489410 171301483 /nfs/dbraw/zinc/30/14/83/171301483.db2.gz HLBYSETZPHSUGR-VIFPVBQESA-N 0 2 246.310 3.089 10 0 BGAELN Oc1c(Cl)nc(-c2ccccc2)nc1Cl ZINC000059394163 188302558 /nfs/dbraw/zinc/30/25/58/188302558.db2.gz SCFRGXMGBHJKCS-UHFFFAOYSA-N 0 2 241.077 3.156 10 0 BGAELN CC[C@H](C)C[N@@H+](CCC(=O)[O-])c1ccccc1C ZINC000060066331 171278747 /nfs/dbraw/zinc/27/87/47/171278747.db2.gz FQJNTGRDRMUNQQ-LBPRGKRZSA-N 0 2 249.354 3.322 10 0 BGAELN CC[C@H](C)C[N@H+](CCC(=O)[O-])c1ccccc1C ZINC000060066331 171278746 /nfs/dbraw/zinc/27/87/46/171278746.db2.gz FQJNTGRDRMUNQQ-LBPRGKRZSA-N 0 2 249.354 3.322 10 0 BGAELN Cc1ccccc1[N@@H+](C)CC1(C(=O)[O-])CCCC1 ZINC000060359456 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