smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C([O-])C[NH+]1CCN(c2ncnc3sc4c(c32)CCCC4)CC1 ZINC000032094336 304067625 /nfs/dbraw/zinc/06/76/25/304067625.db2.gz SOVGEQIHVVCRSH-UHFFFAOYSA-N 0 2 332.429 1.777 50 0 EDAALN CCOc1ccccc1[C@H]1CC(c2c(O)[nH]c(=S)n(C)c2=O)=NN1 ZINC000101763438 204020840 /nfs/dbraw/zinc/02/08/40/204020840.db2.gz JAGTURZFNXZJMU-SNVBAGLBSA-N 0 2 346.412 1.986 50 0 EDAALN CCOc1ccccc1[C@H]1CC(c2c(O)n(C)c(=S)[nH]c2=O)=NN1 ZINC000101763438 204020843 /nfs/dbraw/zinc/02/08/43/204020843.db2.gz JAGTURZFNXZJMU-SNVBAGLBSA-N 0 2 346.412 1.986 50 0 EDAALN CCc1nncn1CCNC(=O)C1=NN(c2ccc(F)cc2)CC1=O ZINC000084404416 257835178 /nfs/dbraw/zinc/83/51/78/257835178.db2.gz JKLKSGXMAXACFD-UHFFFAOYSA-N 0 2 344.350 1.301 50 0 EDAALN CCn1cc(S(=O)(=O)Nc2ncn(Cc3cccc(C)c3)n2)cn1 ZINC000002804028 440877710 /nfs/dbraw/zinc/87/77/10/440877710.db2.gz WUDHPIRTOIGWEI-UHFFFAOYSA-N 0 2 346.416 1.652 50 0 EDAALN Cc1nnc(SCC(=O)Nc2ccc3c(c2)OCCO3)[nH]c1=O ZINC000005045256 440935884 /nfs/dbraw/zinc/93/58/84/440935884.db2.gz DOPSGGZIYSJQEW-UHFFFAOYSA-N 0 2 334.357 1.388 50 0 EDAALN NC(=O)c1ccc(NS(=O)(=O)c2cnn(-c3ccccc3)c2)cc1 ZINC000058331942 441181129 /nfs/dbraw/zinc/18/11/29/441181129.db2.gz ZJNPURYOGZIIKO-UHFFFAOYSA-N 0 2 342.380 1.772 50 0 EDAALN CCn1c2ccc(S(=O)(=O)Nc3cccc(C)n3)cc2oc1=O ZINC000072265360 441210214 /nfs/dbraw/zinc/21/02/14/441210214.db2.gz MTWLTEXTLJOIDK-UHFFFAOYSA-N 0 2 333.369 2.119 50 0 EDAALN CCc1nnc(NS(=O)(=O)c2ccc3c(c2)OCCO3)s1 ZINC000027756996 441413364 /nfs/dbraw/zinc/41/33/64/441413364.db2.gz WGQBFIGBPUTMPP-UHFFFAOYSA-N 0 2 327.387 1.673 50 0 EDAALN COc1cc(NS(=O)(=O)c2c[nH]nc2C)cc(OC)c1OC ZINC000065588202 441464751 /nfs/dbraw/zinc/46/47/51/441464751.db2.gz DASMHFCDAFCYRG-UHFFFAOYSA-N 0 2 327.362 1.545 50 0 EDAALN Cn1cc(S(=O)(=O)Nc2c3c(nn2-c2ccccc2)CCC3)cn1 ZINC000066250442 441516303 /nfs/dbraw/zinc/51/63/03/441516303.db2.gz ABPUQEWLXNOBBM-UHFFFAOYSA-N 0 2 343.412 1.895 50 0 EDAALN O=C(NCc1n[nH]c(=O)[nH]1)Nc1ccccc1COc1ccccc1 ZINC000079067854 442015688 /nfs/dbraw/zinc/01/56/88/442015688.db2.gz UELAWMGSOYGIBQ-UHFFFAOYSA-N 0 2 339.355 1.999 50 0 EDAALN C[C@@H](CN(C)C(=O)c1nc(=O)[nH][nH]1)Oc1ccc(Cl)c(Cl)c1 ZINC000170088602 442228606 /nfs/dbraw/zinc/22/86/06/442228606.db2.gz UULQNWAYQMMTBL-ZETCQYMHSA-N 0 2 345.186 1.944 50 0 EDAALN O=S(=O)(NCC(F)(F)F)N1CC[C@H](Oc2cccc(F)c2)C1 ZINC000195450952 443019819 /nfs/dbraw/zinc/01/98/19/443019819.db2.gz HCLYTOXYOOBJAL-NSHDSACASA-N 0 2 342.314 1.676 50 0 EDAALN Cc1cc(C2(C(=O)N=c3nc(C4(C)CC4)[nH]s3)CCOCC2)on1 ZINC000628540572 451283365 /nfs/dbraw/zinc/28/33/65/451283365.db2.gz HMLWOHOMZVFJMR-UHFFFAOYSA-N 0 2 348.428 1.995 50 0 EDAALN CS(=O)(=O)Nc1nnc(NC(=O)c2ccc(Cl)s2)s1 ZINC000048818843 138127712 /nfs/dbraw/zinc/12/77/12/138127712.db2.gz QHLTUTAFGGFNDE-UHFFFAOYSA-N 0 2 338.823 1.877 50 0 EDAALN COc1cccc(-c2nnc(CCC(=O)NCC(C)C)c(=O)[nH]2)c1 ZINC000034764576 202276917 /nfs/dbraw/zinc/27/69/17/202276917.db2.gz OSIGWFCXNQJTOF-UHFFFAOYSA-N 0 2 330.388 1.958 50 0 EDAALN Cn1cc[nH+]c1[C@H]1[C@@H](C(=O)[O-])CC(=O)N1CCc1ccccc1F ZINC000069776624 202292750 /nfs/dbraw/zinc/29/27/50/202292750.db2.gz UMJSJQPRDNNCBV-SWLSCSKDSA-N 0 2 331.347 1.776 50 0 EDAALN CN1CC[C@H](NC(=O)c2cc(Br)cc(Cl)c2O)C1=O ZINC000073147126 202368168 /nfs/dbraw/zinc/36/81/68/202368168.db2.gz PXMGMHWNVLWHGQ-VIFPVBQESA-N 0 2 347.596 1.769 50 0 EDAALN CNC(=O)COc1ccc(S(=O)(=O)Nc2cc(C)ccn2)cc1C ZINC000226746371 242110840 /nfs/dbraw/zinc/11/08/40/242110840.db2.gz OCLIGNHODSIUHG-UHFFFAOYSA-N 0 2 349.412 1.624 50 0 EDAALN O=c1[nH]nc(CCn2ccnc2-c2cc3c(cc2Cl)OCO3)[nH]1 ZINC000072142189 203168730 /nfs/dbraw/zinc/16/87/30/203168730.db2.gz UFINDJANGIJNME-UHFFFAOYSA-N 0 2 333.735 1.586 50 0 EDAALN CC1(C)[C@H](C(=O)[O-])[C@H]1C(=O)N1CC[NH+](CCOc2ccccc2)CC1 ZINC000072403544 203214399 /nfs/dbraw/zinc/21/43/99/203214399.db2.gz SVAYXKHBAAAMPE-HOTGVXAUSA-N 0 2 346.427 1.566 50 0 EDAALN CC(C)(C)c1ccn(C2(C(=O)[O-])CC[NH+](Cc3ncc[nH]3)CC2)n1 ZINC000072419647 203219395 /nfs/dbraw/zinc/21/93/95/203219395.db2.gz NCUGQILXVQQUMG-UHFFFAOYSA-N 0 2 331.420 1.980 50 0 EDAALN CCn1c(=O)c2ccc(C(=O)NC(C)(C)C(=O)OC)cc2[nH]c1=S ZINC000103169405 204065219 /nfs/dbraw/zinc/06/52/19/204065219.db2.gz RPRVEAXCRZZINX-UHFFFAOYSA-N 0 2 349.412 1.387 50 0 EDAALN COc1ccc(Cl)cc1NS(=O)(=O)[C@@H]1CCS(=O)(=O)C1 ZINC000008844447 211010182 /nfs/dbraw/zinc/01/01/82/211010182.db2.gz YIPPMJHLOSODBG-SECBINFHSA-N 0 2 339.822 1.277 50 0 EDAALN COCCOc1c(Cl)cccc1NS(=O)(=O)c1cn[nH]c1 ZINC000058243960 292602261 /nfs/dbraw/zinc/60/22/61/292602261.db2.gz VVFHOFKYRSEBAM-UHFFFAOYSA-N 0 2 331.781 1.889 50 0 EDAALN O=C(Nc1cccc(O)c1)C(O)=C1C(=O)Nc2ccccc2[S@@]1=O ZINC000004671321 440925081 /nfs/dbraw/zinc/92/50/81/440925081.db2.gz HLDPLTYQWPNUJU-JBEBIEQOSA-N 0 2 344.348 1.028 50 0 EDAALN CSc1ccc2cc(C[N@@H+]3CCN(C)[C@H](C(=O)[O-])C3)c(=O)[nH]c2c1 ZINC000106697728 441364340 /nfs/dbraw/zinc/36/43/40/441364340.db2.gz KWWYWOPYNUJMEP-HNNXBMFYSA-N 0 2 347.440 1.451 50 0 EDAALN CSc1ccc2cc(C[N@H+]3CCN(C)[C@H](C(=O)[O-])C3)c(=O)[nH]c2c1 ZINC000106697728 441364343 /nfs/dbraw/zinc/36/43/43/441364343.db2.gz KWWYWOPYNUJMEP-HNNXBMFYSA-N 0 2 347.440 1.451 50 0 EDAALN Cc1cc(C[C@@H](C)Nc2nc(N)[nH+]c3ccc(C(=O)[O-])cc32)n[nH]1 ZINC000065432106 441432688 /nfs/dbraw/zinc/43/26/88/441432688.db2.gz AUFNCDJXRNWOTR-MRVPVSSYSA-N 0 2 326.360 1.985 50 0 EDAALN Cc1cc(C[C@@H](C)Nc2nc(N)[nH+]c3ccc(C(=O)[O-])cc32)[nH]n1 ZINC000065432106 441432691 /nfs/dbraw/zinc/43/26/91/441432691.db2.gz AUFNCDJXRNWOTR-MRVPVSSYSA-N 0 2 326.360 1.985 50 0 EDAALN O=C(NCCc1n[nH]c(=S)n1C1CC1)c1ccc2[nH]nnc2c1 ZINC000067079033 441604196 /nfs/dbraw/zinc/60/41/96/441604196.db2.gz WFWXZOPLMFXZTR-UHFFFAOYSA-N 0 2 329.389 1.519 50 0 EDAALN CCc1cc(=O)[nH]c(-c2cccc(NS(=O)(=O)c3cn[nH]c3)c2)n1 ZINC000057118629 441787854 /nfs/dbraw/zinc/78/78/54/441787854.db2.gz LYQCIWFADCFCNE-UHFFFAOYSA-N 0 2 345.384 1.523 50 0 EDAALN CC(=O)N1CCc2ccc(NS(=O)(=O)c3c(C)nn(C)c3C)cc21 ZINC000096025685 441982607 /nfs/dbraw/zinc/98/26/07/441982607.db2.gz FNFLDCXYAOTEHT-UHFFFAOYSA-N 0 2 348.428 1.747 50 0 EDAALN Cc1ccc(S(=O)(=O)Nc2nnn(C)n2)c(Br)c1 ZINC000127688539 442219677 /nfs/dbraw/zinc/21/96/77/442219677.db2.gz KYSNQGHOOBGAJM-UHFFFAOYSA-N 0 2 332.183 1.082 50 0 EDAALN O=C(CSc1n[nH]c(=O)[nH]1)Nc1ccc(N2CCCCC2)nc1 ZINC000170088365 442228759 /nfs/dbraw/zinc/22/87/59/442228759.db2.gz LXDZLQVBOHBWFN-UHFFFAOYSA-N 0 2 334.405 1.626 50 0 EDAALN Cc1nnc(NS(=O)(=O)c2ccc3c(c2)O[C@H](C)C(=O)N3)s1 ZINC000252498738 443034384 /nfs/dbraw/zinc/03/43/84/443034384.db2.gz RJXAOEGZYYQXTB-ZCFIWIBFSA-N 0 2 340.386 1.367 50 0 EDAALN CCCc1nnc(NS(=O)(=O)c2csc(C(=O)OC)c2)o1 ZINC000278550263 443361269 /nfs/dbraw/zinc/36/12/69/443361269.db2.gz YXKRKYWQZCIIGI-UHFFFAOYSA-N 0 2 331.375 1.671 50 0 EDAALN C[N@H+](CC(=O)N1Cc2[nH]cnc2C[C@@H]1C(=O)[O-])Cc1ccc(F)cc1 ZINC000096137813 282349484 /nfs/dbraw/zinc/34/94/84/282349484.db2.gz WANIYZZTMBDDCX-OAHLLOKOSA-N 0 2 346.362 1.019 50 0 EDAALN C[N@@H+](CC(=O)N1Cc2[nH]cnc2C[C@@H]1C(=O)[O-])Cc1ccc(F)cc1 ZINC000096137813 282349486 /nfs/dbraw/zinc/34/94/86/282349486.db2.gz WANIYZZTMBDDCX-OAHLLOKOSA-N 0 2 346.362 1.019 50 0 EDAALN Cc1ncc(C(=O)NN2C(=O)N[C@@](C)(CCc3ccccc3)C2=O)[nH]1 ZINC000071893237 203140673 /nfs/dbraw/zinc/14/06/73/203140673.db2.gz CIKMDTWFVALDMN-KRWDZBQOSA-N 0 2 341.371 1.306 50 0 EDAALN Cc1[nH]c(C(=O)[N-]N2C(=O)N[C@@](C)(CCc3ccccc3)C2=O)c[nH+]1 ZINC000071893237 203140674 /nfs/dbraw/zinc/14/06/74/203140674.db2.gz CIKMDTWFVALDMN-KRWDZBQOSA-N 0 2 341.371 1.306 50 0 EDAALN Cc1nc(N2CCOCC2)ncc1-c1cc(=O)n(-c2ccccc2)[nH]1 ZINC000072465368 203228891 /nfs/dbraw/zinc/22/88/91/203228891.db2.gz QWFYOFASYDCYCO-UHFFFAOYSA-N 0 2 337.383 1.768 50 0 EDAALN COc1cc(C(=O)N2CCC(C(=O)[O-])(n3cc[nH+]c3)CC2)ccc1F ZINC000072417994 203218762 /nfs/dbraw/zinc/21/87/62/203218762.db2.gz PBFZHDKTUBEUCR-UHFFFAOYSA-N 0 2 347.346 1.747 50 0 EDAALN COc1ccc(OC)c(C=CC(O)=C2C(=O)NC(=O)N(C)C2=O)c1 ZINC000101409196 204006479 /nfs/dbraw/zinc/00/64/79/204006479.db2.gz URLTXTFHERWWSM-DVFXTYPQSA-N 0 2 332.312 1.237 50 0 EDAALN CCC[C@@H]1CN(C(=O)CC2=CSC3=[NH+]CCCN23)C[C@H]1C(=O)[O-] ZINC000102625698 204042912 /nfs/dbraw/zinc/04/29/12/204042912.db2.gz XDTZAQIWVZBXDD-DGCLKSJQSA-N 0 2 337.445 1.986 50 0 EDAALN CCn1c(=O)c2ccc(C(=O)NC[C@H]3CCCO3)cc2[nH]c1=S ZINC000102777500 204049963 /nfs/dbraw/zinc/04/99/63/204049963.db2.gz GCLAWFJFRHQQQN-LLVKDONJSA-N 0 2 333.413 1.614 50 0 EDAALN COCC[NH+](C)C[C@H](O)C[N@H+]1CC=C(c2c[nH]c3ncccc23)CC1 ZINC000408519094 250299333 /nfs/dbraw/zinc/29/93/33/250299333.db2.gz ZDRSLFAKGQFLPQ-INIZCTEOSA-N 0 2 344.459 1.591 50 0 EDAALN C[NH+]1CCN([C@@H](c2sc3ncnn3c2[O-])c2cccc(F)c2)CC1 ZINC000022031227 290054684 /nfs/dbraw/zinc/05/46/84/290054684.db2.gz UNDORCSYTVADJJ-CYBMUJFWSA-N 0 2 347.419 1.972 50 0 EDAALN COc1cc(NS(=O)(=O)c2ccc(C(C)=O)cc2)nc(OC)n1 ZINC000001655608 440850240 /nfs/dbraw/zinc/85/02/40/440850240.db2.gz AATBMCDXJZQKHP-UHFFFAOYSA-N 0 2 337.357 1.497 50 0 EDAALN O=C(CSc1nc(O)cc(=O)[nH]1)Nc1nc2ccccc2s1 ZINC000008913876 441101640 /nfs/dbraw/zinc/10/16/40/441101640.db2.gz DJLHYHMKRCAGJD-UHFFFAOYSA-N 0 2 334.382 1.816 50 0 EDAALN O=C(NCc1cccc(F)c1)N1CCc2nc3cc[nH]n3c(=O)c2C1 ZINC000102990658 441174327 /nfs/dbraw/zinc/17/43/27/441174327.db2.gz BLURJAOFOSAIEQ-UHFFFAOYSA-N 0 2 341.346 1.430 50 0 EDAALN O=C(NCCc1ccccc1)N1CCc2nc3cc[nH]n3c(=O)c2C1 ZINC000102990646 441174401 /nfs/dbraw/zinc/17/44/01/441174401.db2.gz XGVXUTIRFLCQGI-UHFFFAOYSA-N 0 2 337.383 1.333 50 0 EDAALN COc1cccc(NC(=O)N2CCc3nc4cc[nH]n4c(=O)c3C2)c1 ZINC000102990622 441174459 /nfs/dbraw/zinc/17/44/59/441174459.db2.gz ZSVIYXFQFNUTRH-UHFFFAOYSA-N 0 2 339.355 1.621 50 0 EDAALN O=C([O-])c1cccnc1C[NH+]1CCN(CCc2ccncc2)CC1 ZINC000065395597 441424132 /nfs/dbraw/zinc/42/41/32/441424132.db2.gz MCTHJMBBIFPYAG-UHFFFAOYSA-N 0 2 326.400 1.535 50 0 EDAALN CCc1[nH+]c(C)ccc1OCC(=O)N[C@@H](C(=O)[O-])c1c(C)n[nH]c1C ZINC000067727153 441674161 /nfs/dbraw/zinc/67/41/61/441674161.db2.gz MQURBCLTYFKBGD-MRXNPFEDSA-N 0 2 346.387 1.613 50 0 EDAALN COc1ccc2cccc(CC(=O)NCCc3n[nH]c(=O)[nH]3)c2c1 ZINC000095436092 441926996 /nfs/dbraw/zinc/92/69/96/441926996.db2.gz VVNIBSNWANFTSR-UHFFFAOYSA-N 0 2 326.356 1.161 50 0 EDAALN CC(=O)c1cc(CC(=O)N2Cc3[nH+]c[nH]c3C[C@@H]2C(=O)[O-])cs1 ZINC000095503614 441939969 /nfs/dbraw/zinc/93/99/69/441939969.db2.gz XZECHSZGFQUZKP-GFCCVEGCSA-N 0 2 333.369 1.254 50 0 EDAALN CC(=O)c1cc(CC(=O)N2Cc3[nH]c[nH+]c3C[C@@H]2C(=O)[O-])cs1 ZINC000095503614 441939972 /nfs/dbraw/zinc/93/99/72/441939972.db2.gz XZECHSZGFQUZKP-GFCCVEGCSA-N 0 2 333.369 1.254 50 0 EDAALN CCc1csc(NS(=O)(=O)c2cnc3c(c2)c(C)nn3C)n1 ZINC000069622644 441993144 /nfs/dbraw/zinc/99/31/44/441993144.db2.gz LEMDKHRMIUBDCD-UHFFFAOYSA-N 0 2 337.430 2.096 50 0 EDAALN O=C(Nc1ccc2nn[nH]c2c1)[C@@H]1CCCN(C(=O)N2CCCC2)C1 ZINC000177848571 442390780 /nfs/dbraw/zinc/39/07/80/442390780.db2.gz IQLKQCQCUYINLW-GFCCVEGCSA-N 0 2 342.403 1.824 50 0 EDAALN Cn1ccc(NS(=O)(=O)c2ccc(C(=O)N3CCCC3)cc2)n1 ZINC000252488787 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