smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C1CC(c2ccsc2)=NN1C[C@@H]1CCCO1 ZINC000409440925 344889613 /nfs/dbraw/zinc/88/96/13/344889613.db2.gz VWGDVNMDFDNFCY-JTQLQIEISA-N 0 2 250.323 2.496 40 0 CEABLN O=c1cc(-c2ccsc2)[nH]n1C[C@@H]1CCCO1 ZINC000409440925 344889617 /nfs/dbraw/zinc/88/96/17/344889617.db2.gz VWGDVNMDFDNFCY-JTQLQIEISA-N 0 2 250.323 2.496 40 0 CEABLN CC(C)Oc1ccccc1[C@@H]1[NH2+][C@@H](C(=O)[O-])CS1 ZINC000000035006 361118995 /nfs/dbraw/zinc/11/89/95/361118995.db2.gz ZJDOVGPDRKBVER-ZYHUDNBSSA-N 0 2 267.350 2.262 40 0 CEABLN CNC(=S)SC1=Nc2ccccc2S(=O)(=O)N1 ZINC000016942118 361499808 /nfs/dbraw/zinc/49/98/08/361499808.db2.gz RSHDBEUUSIQKDK-UHFFFAOYSA-N 0 2 287.391 2.225 40 0 CEABLN Cc1nc([C@H]2CCCN2C(=O)C2CCCC2)[nH]c(=O)c1F ZINC000019579191 361545552 /nfs/dbraw/zinc/54/55/52/361545552.db2.gz IHUOJDZGOOYKBR-LLVKDONJSA-N 0 2 293.342 2.071 40 0 CEABLN CCc1c(C)nn2c1[nH]c(C[C@H](C)n1cccn1)cc2=O ZINC000100231148 364542383 /nfs/dbraw/zinc/54/23/83/364542383.db2.gz KFALIZUCZJSEKB-JTQLQIEISA-N 0 2 285.351 2.306 40 0 CEABLN CCc1c(C)[nH]n2c1nc(C[C@H](C)n1cccn1)cc2=O ZINC000100231148 364542384 /nfs/dbraw/zinc/54/23/84/364542384.db2.gz KFALIZUCZJSEKB-JTQLQIEISA-N 0 2 285.351 2.306 40 0 CEABLN CC(C)(C)OC(=O)NCCCNc1[nH+]cccc1C(=O)[O-] ZINC000006732240 170235842 /nfs/dbraw/zinc/23/58/42/170235842.db2.gz ORFWQIGYRWNJSS-UHFFFAOYSA-N 0 2 295.339 2.107 40 0 CEABLN CCOC(=O)c1cc(=O)c2c(Cl)cccc2[nH]1 ZINC000685936923 570388798 /nfs/dbraw/zinc/38/87/98/570388798.db2.gz FRHZYVFWBQAQTG-UHFFFAOYSA-N 0 2 251.669 2.358 40 0 CEABLN C[C@@H](C(=O)Nc1ccc(Cl)cc1)[C@H]1SC(=O)NC1=O ZINC000039793462 361990840 /nfs/dbraw/zinc/99/08/40/361990840.db2.gz WJSZNDIVRAWIAN-HZGVNTEJSA-N 0 2 298.751 2.266 40 0 CEABLN O=S(=O)(c1ccc(O)c(F)c1)c1ccc(O)c(F)c1 ZINC000001737159 361220979 /nfs/dbraw/zinc/22/09/79/361220979.db2.gz IFPIVDSUCWFAIK-UHFFFAOYSA-N 0 2 286.255 2.209 40 0 CEABLN Cc1[nH+]c(C2CC2)nc(N2CCC[C@@H](C(=O)[O-])C2)c1C ZINC000096516954 364425088 /nfs/dbraw/zinc/42/50/88/364425088.db2.gz JCUDTEOFMSKESB-GFCCVEGCSA-N 0 2 275.352 2.272 40 0 CEABLN CCc1cc(N2CCC[C@@H](C(=O)[O-])C2)nc(C2CC2)[nH+]1 ZINC000096516940 364425935 /nfs/dbraw/zinc/42/59/35/364425935.db2.gz RBZLRPWVRIYXTP-LLVKDONJSA-N 0 2 275.352 2.217 40 0 CEABLN Cn1nccc1CN1CCCC[C@H]1c1ccn2nccc2n1 ZINC000257324292 190034081 /nfs/dbraw/zinc/03/40/81/190034081.db2.gz WOAHQODIUGWKSU-HNNXBMFYSA-N 0 2 296.378 2.190 40 0 CEABLN CC(C)c1ccc([C@@H]2[NH2+][C@@H](C(=O)[O-])Cc3nc[nH]c32)cc1 ZINC000005817480 394459642 /nfs/dbraw/zinc/45/96/42/394459642.db2.gz KEEKENASJOFDMR-KGLIPLIRSA-N 0 2 285.347 2.221 40 0 CEABLN COC(=O)C1=C(O)c2ccccc2[C@H](C(=O)OC)[C@@H]1C ZINC000208036931 395474905 /nfs/dbraw/zinc/47/49/05/395474905.db2.gz YFWVFGYWECDQCR-GZMMTYOYSA-N 0 2 276.288 2.035 40 0 CEABLN CCn1cc(C(=O)O)c(=O)c2ccc(Cl)cc21 ZINC000034611749 361791583 /nfs/dbraw/zinc/79/15/83/361791583.db2.gz 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CJDFPCJBIKRIBF-UHFFFAOYSA-N 0 2 289.335 2.106 40 0 CEABLN CCOC(=O)Cc1nnc(COc2cc(C)ccc2C)[nH]1 ZINC000040175843 394499118 /nfs/dbraw/zinc/49/91/18/394499118.db2.gz CJDFPCJBIKRIBF-UHFFFAOYSA-N 0 2 289.335 2.106 40 0 CEABLN CCOC(=O)C=C(O)c1cc(C)c(OC)c(C)c1 ZINC000095728851 185022726 /nfs/dbraw/zinc/02/27/26/185022726.db2.gz AOZOFWWKAAQEHH-UHFFFAOYSA-N 0 2 250.294 2.448 40 0 CEABLN CN(c1ccc(C(=O)[O-])c[nH+]1)C1CCSCC1 ZINC000403683969 344876157 /nfs/dbraw/zinc/87/61/57/344876157.db2.gz GIQGTQUSFKTYHN-UHFFFAOYSA-N 0 2 252.339 2.112 40 0 CEABLN O=C([O-])[C@@H]1Cc2c3ccccc3[nH]c2[C@H](c2ccco2)[NH2+]1 ZINC000003153901 304151599 /nfs/dbraw/zinc/15/15/99/304151599.db2.gz ZAOCCYZFRAVVGT-WFASDCNBSA-N 0 2 282.299 2.449 40 0 CEABLN CC(C)Oc1ccccc1[C@H]1[NH2+][C@@H](C(=O)[O-])CS1 ZINC000000035005 169511723 /nfs/dbraw/zinc/51/17/23/169511723.db2.gz ZJDOVGPDRKBVER-PWSUYJOCSA-N 0 2 267.350 2.262 40 0 CEABLN O=C([O-])c1c[nH+]cn1-c1ccc(Br)cc1 ZINC000096919295 304280003 /nfs/dbraw/zinc/28/00/03/304280003.db2.gz FNNYTZBNNMMZEU-UHFFFAOYSA-N 0 2 267.082 2.333 40 0 CEABLN CC(C)(C)OC(=O)N1CCC(c2cc(=O)[nH]o2)CC1 ZINC000022016314 278382949 /nfs/dbraw/zinc/38/29/49/278382949.db2.gz HBAKXSYOYQVZSN-UHFFFAOYSA-N 0 2 268.313 2.495 40 0 CEABLN Cn1c(=O)c(Br)c(O)c2ccccc21 ZINC000100165143 302892192 /nfs/dbraw/zinc/89/21/92/302892192.db2.gz WQOKDLITONTKEU-UHFFFAOYSA-N 0 2 254.083 2.007 40 0 CEABLN CCOc1ccc2c(c1)c(=O)c(C(=O)O)cn2CC ZINC000036720812 361852283 /nfs/dbraw/zinc/85/22/83/361852283.db2.gz DYFRXPUYXWIJFF-UHFFFAOYSA-N 0 2 261.277 2.118 40 0 CEABLN O=C([O-])C1C[NH+](Cc2ccc(F)c(Br)c2)C1 ZINC000070569540 363095237 /nfs/dbraw/zinc/09/52/37/363095237.db2.gz KYWKCOPDMUQRPA-UHFFFAOYSA-N 0 2 288.116 2.105 40 0 CEABLN CCc1c(=O)nc(N)[nH]c1Nc1ccccc1Cl ZINC000016990609 361501550 /nfs/dbraw/zinc/50/15/50/361501550.db2.gz NNNAJUCDJFYYKF-UHFFFAOYSA-N 0 2 264.716 2.312 40 0 CEABLN Cc1c([C@@H]2[NH2+][C@H](C(=O)[O-])CS2)c2ccccc2n1C ZINC000408809395 400566545 /nfs/dbraw/zinc/56/65/45/400566545.db2.gz GTLHGQIJBIXVAU-GXFFZTMASA-N 0 2 276.361 2.275 40 0 CEABLN COc1cc2[nH]c(O)cc(=O)c2cc1Br ZINC000091692489 295028691 /nfs/dbraw/zinc/02/86/91/295028691.db2.gz BGZWXXZYITYBBF-UHFFFAOYSA-N 0 2 270.082 2.005 40 0 CEABLN COc1cc2[nH]c(=O)cc(O)c2cc1Br ZINC000091692489 295028694 /nfs/dbraw/zinc/02/86/94/295028694.db2.gz BGZWXXZYITYBBF-UHFFFAOYSA-N 0 2 270.082 2.005 40 0 CEABLN CCOC(=O)c1cc(C(F)(F)F)[nH]c1C(=O)OCC ZINC000228962986 521431377 /nfs/dbraw/zinc/43/13/77/521431377.db2.gz NQEGWPHGPAENNF-UHFFFAOYSA-N 0 2 279.214 2.387 40 0 CEABLN C[C@H](C(=O)c1ccc(Br)cc1)S(C)(=O)=O ZINC000054929903 526190863 /nfs/dbraw/zinc/19/08/63/526190863.db2.gz RUOJRCMWRIIAKN-SSDOTTSWSA-N 0 2 291.166 2.065 40 0 CEABLN CC[C@H]1c2c(cc(=O)[nH]c2O)C(=O)N1Cc1ccccc1 ZINC000016958178 361499715 /nfs/dbraw/zinc/49/97/15/361499715.db2.gz ZJVKLPBDIKWOHE-LBPRGKRZSA-N 0 2 284.315 2.188 40 0 CEABLN CC(C)(C)c1ccc([C@H]2[NH2+][C@H](C(=O)[O-])Cc3nc[nH]c32)cc1 ZINC000005817204 394459798 /nfs/dbraw/zinc/45/97/98/394459798.db2.gz WIVVMJKTBKUFAY-UONOGXRCSA-N 0 2 299.374 2.396 40 0 CEABLN CCOC(=O)n1[nH]c(=O)c2c1cccc2Br ZINC000089196416 394647751 /nfs/dbraw/zinc/64/77/51/394647751.db2.gz PHLAQYMSHLXSGY-UHFFFAOYSA-N 0 2 285.097 2.097 40 0 CEABLN CNC(=O)Oc1cccc(NC(=S)SC)c1 ZINC000005700417 170130309 /nfs/dbraw/zinc/13/03/09/170130309.db2.gz CURMAQDGEJRZQA-UHFFFAOYSA-N 0 2 256.352 2.465 40 0 CEABLN CC(C)c1ccc(C[C@@H](C(=O)[O-])[NH+]2CCOCC2)cc1 ZINC000041429727 280605866 /nfs/dbraw/zinc/60/58/66/280605866.db2.gz NGHARQDTNQECLQ-HNNXBMFYSA-N 0 2 277.364 2.138 40 0 CEABLN CCOC(=O)c1cc(=O)c2ccc(Cl)cc2[nH]1 ZINC000006265610 539703914 /nfs/dbraw/zinc/70/39/14/539703914.db2.gz MPFLWPZPVZUSCC-UHFFFAOYSA-N 0 2 251.669 2.358 40 0 CEABLN CC(C)Oc1ccccc1[C@H]1[NH2+][C@H](C(=O)[O-])CS1 ZINC000000035007 361119184 /nfs/dbraw/zinc/11/91/84/361119184.db2.gz ZJDOVGPDRKBVER-JQWIXIFHSA-N 0 2 267.350 2.262 40 0 CEABLN CCc1c(C)[nH]n2c1nc(-c1cn(CC)nc1C)cc2=O ZINC000100733073 364549824 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/nfs/dbraw/zinc/34/73/72/170347372.db2.gz BEXHMQRBHSJCJE-LLVKDONJSA-N 0 2 253.298 2.369 40 0 CEABLN COc1ccc([NH2+]CC(C)(C)C(=O)[O-])c(OC)c1 ZINC000008702846 170347478 /nfs/dbraw/zinc/34/74/78/170347478.db2.gz UGLYIEKWPILYKY-UHFFFAOYSA-N 0 2 253.298 2.227 40 0 CEABLN COc1ccc(CNc2[nH+]cccc2C(=O)[O-])cc1 ZINC000013090529 361417727 /nfs/dbraw/zinc/41/77/27/361417727.db2.gz IQAFODSQEHEUNS-UHFFFAOYSA-N 0 2 258.277 2.401 40 0 CEABLN Cc1cc2nc([C@@H](C)NC(=O)CC(C)(C)C)cc(=O)n2[nH]1 ZINC000019129694 361520950 /nfs/dbraw/zinc/52/09/50/361520950.db2.gz HIDMNZJMBGHVFW-SNVBAGLBSA-N 0 2 290.367 2.357 40 0 CEABLN O=S(=O)([O-])[C@H](Nc1cccc[nH+]1)c1ccccc1 ZINC000001556341 169713422 /nfs/dbraw/zinc/71/34/22/169713422.db2.gz RRTIUYXQWBSRQB-LBPRGKRZSA-N 0 2 264.306 2.080 40 0 CEABLN CCOC(=O)c1nc2cc(Br)c(C)nc2[nH]1 ZINC000071257611 176095896 /nfs/dbraw/zinc/09/58/96/176095896.db2.gz FEYOYFITZSEPAK-UHFFFAOYSA-N 0 2 284.113 2.206 40 0 CEABLN O=C([O-])c1cn(Cc2ccc(Br)cc2)c[nH+]1 ZINC000071631482 176236543 /nfs/dbraw/zinc/23/65/43/176236543.db2.gz AXNHMCUTAMWHPV-UHFFFAOYSA-N 0 2 281.109 2.392 40 0 CEABLN CC(C)c1ccc([C@@H]2[NH2+][C@H](C(=O)[O-])Cc3nc[nH]c32)cc1 ZINC000005817481 278047252 /nfs/dbraw/zinc/04/72/52/278047252.db2.gz KEEKENASJOFDMR-KBPBESRZSA-N 0 2 285.347 2.221 40 0 CEABLN [NH3+]c1ccc(N2CCN(c3ccccc3)CC2)c(C(=O)[O-])c1 ZINC000065336234 362808580 /nfs/dbraw/zinc/80/85/80/362808580.db2.gz YHQOIAWXAVZVEQ-UHFFFAOYSA-N 0 2 297.358 2.294 40 0 CEABLN O=C([O-])c1[nH+]c(-c2cn(CC3CC3)cn2)n2ccccc12 ZINC000110066226 186283887 /nfs/dbraw/zinc/28/38/87/186283887.db2.gz LQRPBRKJVDNFEB-UHFFFAOYSA-N 0 2 282.303 2.306 40 0 CEABLN CCc1nnc(NS(=O)(=O)c2ccc(F)cc2)s1 ZINC000002744802 361248114 /nfs/dbraw/zinc/24/81/14/361248114.db2.gz WEYSZECOQIHYCK-UHFFFAOYSA-N 0 2 287.341 2.040 40 0 CEABLN Cc1[nH+]c(C2CC2)nc(N2CCC(C(=O)[O-])CC2)c1C ZINC000096516935 364425326 /nfs/dbraw/zinc/42/53/26/364425326.db2.gz FVRMLDBYNBJNNK-UHFFFAOYSA-N 0 2 275.352 2.272 40 0 CEABLN CCn1nc(C)c(S(=O)(=O)Nc2ccc(C)cc2)c1F ZINC000253402920 371516771 /nfs/dbraw/zinc/51/67/71/371516771.db2.gz OZKYRCSULSWYHP-UHFFFAOYSA-N 0 2 297.355 2.460 40 0 CEABLN CC[C@H](C(=O)c1ccccc1C)S(=O)(=O)CC ZINC000096518088 394694866 /nfs/dbraw/zinc/69/48/66/394694866.db2.gz NAPSCTYROUMNJP-GFCCVEGCSA-N 0 2 254.351 2.391 40 0 CEABLN CCOc1ccc(OCc2n[nH]c(=S)o2)cc1 ZINC000009286960 170370256 /nfs/dbraw/zinc/37/02/56/170370256.db2.gz OIFVVDKTQNGCNO-UHFFFAOYSA-N 0 2 252.295 2.336 40 0 CEABLN CC(C)(C)OC(=O)C[C@@]1(C)[NH2+][C@@H](C(=O)[O-])C(C)(C)S1 ZINC000001707399 278376765 /nfs/dbraw/zinc/37/67/65/278376765.db2.gz UDRAPPYUWMHIHM-ZANVPECISA-N 0 2 289.397 2.003 40 0 CEABLN CCOC(=O)CCC(C(C)=O)=C(O)c1ccccc1 ZINC000036468692 361847240 /nfs/dbraw/zinc/84/72/40/361847240.db2.gz NVAYHJZJDIRYSJ-ZDUSSCGKSA-N 0 2 262.305 2.418 40 0 CEABLN C=Cc1ccc(NC(=O)C[C@@H]2SC(=O)NC2=O)cc1 ZINC000001580638 361210052 /nfs/dbraw/zinc/21/00/52/361210052.db2.gz PCRYZCYWMLQANZ-JTQLQIEISA-N 0 2 276.317 2.010 40 0 CEABLN Cc1c[nH]nc1[C@H]1COCCN1Cc1csc(C)n1 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