smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Nc1nc(N)c2c([nH+]1)O[C@@]1(C2)CCC[N@@H+](Cc2cccc(O)c2)CC1 ZINC000257211060 443124756 /nfs/dbraw/zinc/12/47/56/443124756.db2.gz BXIXYDPKHHAVCR-SFHVURJKSA-N 0 2 341.415 1.706 40 0 EDABLN O=C([O-])CNc1nc(NC[C@H]2CCCO2)cc(-c2ccccc2)[nH+]1 ZINC000329033706 444452931 /nfs/dbraw/zinc/45/29/31/444452931.db2.gz QUUQYHZNQYPWNM-CYBMUJFWSA-N 0 2 328.372 1.075 40 0 EDABLN COc1ccc(Cl)cc1NS(=O)(=O)c1coc(C(N)=O)c1 ZINC000006772026 201697248 /nfs/dbraw/zinc/69/72/48/201697248.db2.gz MFLHPGDDFAFIOF-UHFFFAOYSA-N 0 2 330.749 1.841 40 0 EDABLN CC(C)NC(=O)N1CCC[C@]2(C(=O)[O-])CN(c3cccc[nH+]3)C[C@@H]2C1 ZINC000107201622 204228310 /nfs/dbraw/zinc/22/83/10/204228310.db2.gz XLVJRAFTUQNBJO-KSSFIOAISA-N 0 2 346.431 1.803 40 0 EDABLN Cc1cc2nc([C@H](NC(=O)c3ccc(=O)[nH]c3)C(C)C)cc(=O)n2[nH]1 ZINC000019129511 441253968 /nfs/dbraw/zinc/25/39/68/441253968.db2.gz NQIKEIZXYQEQGN-MRXNPFEDSA-N 0 2 341.371 1.559 40 0 EDABLN Cc1cc(Nc2nncs2)nc(C2CN(c3ncccn3)C2)n1 ZINC000072382565 203210541 /nfs/dbraw/zinc/21/05/41/203210541.db2.gz RJZQGDFALLJCHB-UHFFFAOYSA-N 0 2 326.389 1.774 40 0 EDABLN O=C(c1cnn(-c2ccccc2)n1)[C@@H](O)c1cnn(-c2ccccc2)n1 ZINC000005604640 440961240 /nfs/dbraw/zinc/96/12/40/440961240.db2.gz YDFURZXAQLOSCK-KRWDZBQOSA-N 0 2 346.350 1.764 40 0 EDABLN Cc1cc2nc([C@@H](NC(=O)c3ccc(=O)[nH]c3)C(C)C)cc(=O)n2[nH]1 ZINC000019129515 441253902 /nfs/dbraw/zinc/25/39/02/441253902.db2.gz NQIKEIZXYQEQGN-INIZCTEOSA-N 0 2 341.371 1.559 40 0 EDABLN Cc1nc([C@@H]2CN(C(=O)c3[nH]nc4ccccc43)CCO2)cc(=O)[nH]1 ZINC000257202624 244123415 /nfs/dbraw/zinc/12/34/15/244123415.db2.gz AMQRQEYCVPVYEJ-AWEZNQCLSA-N 0 2 339.355 1.581 40 0 EDABLN Cc1cc2nc([C@@H](C)NC(=O)[C@H](C)n3nccc3C)cc(=O)n2[nH]1 ZINC000100217866 441151438 /nfs/dbraw/zinc/15/14/38/441151438.db2.gz VIWUQFVDEBQHCG-NEPJUHHUSA-N 0 2 328.376 1.687 40 0 EDABLN Cc1ccc(N2C(=O)NC(=O)C(=C3C(=O)Nc4ccccc43)C2=O)cc1 ZINC000408785674 447680827 /nfs/dbraw/zinc/68/08/27/447680827.db2.gz YCLRVVUCNVCALL-CCEZHUSRSA-N 0 2 347.330 1.984 40 0 EDABLN CS(=O)(=O)c1cn[nH]c1[C@@H]1CCCN(C(=O)c2ccncc2)C1 ZINC000072369552 203209637 /nfs/dbraw/zinc/20/96/37/203209637.db2.gz OXVLLPYQIBFMQC-GFCCVEGCSA-N 0 2 334.401 1.228 40 0 EDABLN CC1(c2[nH]ncc2S(C)(=O)=O)CCN(C(=O)c2ccncc2)CC1 ZINC000072388897 203214008 /nfs/dbraw/zinc/21/40/08/203214008.db2.gz KQXQGSZQTDXZAK-UHFFFAOYSA-N 0 2 348.428 1.402 40 0 EDABLN O=C1C(=C2C(=O)NC(=O)NC2=O)c2ccccc2N1Cc1ccccc1 ZINC000005603208 440961205 /nfs/dbraw/zinc/96/12/05/440961205.db2.gz JTJBKOGQZGCGFJ-UHFFFAOYSA-N 0 2 347.330 1.353 40 0 EDABLN O=C([O-])CNc1nc(NCCc2ccccc2)cc(-c2ccncc2)[nH+]1 ZINC000329042494 444455668 /nfs/dbraw/zinc/45/56/68/444455668.db2.gz SMXVYZUSZZYNBY-UHFFFAOYSA-N 0 2 349.394 1.534 40 0 EDABLN CS(=O)(=O)c1cn[nH]c1[C@@H]1CCN(C(=O)c2ccsc2)C1 ZINC000257208895 244142952 /nfs/dbraw/zinc/14/29/52/244142952.db2.gz BNZWCLLRIHKTPA-SECBINFHSA-N 0 2 325.415 1.504 40 0 EDABLN O=C([O-])[C@H]1Cc2c3ccccc3[nH]c2C23CC[NH+](CC2)CC(=O)N13 ZINC000012113110 304205579 /nfs/dbraw/zinc/20/55/79/304205579.db2.gz ZQWCAUFEGODXDF-CQSZACIVSA-N 0 2 325.368 1.311 40 0 EDABLN CS(=O)(=O)c1cn[nH]c1[C@@H]1CCCN(C(=O)c2cscn2)C1 ZINC000257308691 443141519 /nfs/dbraw/zinc/14/15/19/443141519.db2.gz TXSPHUUEYIROLE-SECBINFHSA-N 0 2 340.430 1.290 40 0 EDABLN Cc1cc(C[N@@H+]2C[C@@H](O)[C@H](Oc3ccc(CC(=O)[O-])cc3)C2)no1 ZINC000257248737 244263977 /nfs/dbraw/zinc/26/39/77/244263977.db2.gz JEYQXVYHAWKFAW-HZPDHXFCSA-N 0 2 332.356 1.234 40 0 EDABLN Cc1cc(C[N@H+]2C[C@@H](O)[C@H](Oc3ccc(CC(=O)[O-])cc3)C2)no1 ZINC000257248737 244263984 /nfs/dbraw/zinc/26/39/84/244263984.db2.gz JEYQXVYHAWKFAW-HZPDHXFCSA-N 0 2 332.356 1.234 40 0 EDABLN Cc1[nH]n(-c2ccccc2)c(=O)c1C(=S)S[C@H]1CC(=O)NC1=O ZINC000005575277 440959385 /nfs/dbraw/zinc/95/93/85/440959385.db2.gz WTLZYWLCZTTYDO-JQWIXIFHSA-N 0 2 347.421 1.501 40 0 EDABLN CCN(CC)C(=O)CSc1nc(O)cc(=O)n1-c1ccccc1 ZINC000059202922 441227153 /nfs/dbraw/zinc/22/71/53/441227153.db2.gz UAOWZSSOCQJBJP-UHFFFAOYSA-N 0 2 333.413 1.899 40 0 EDABLN Cc1cc2nc([C@H](NC(=O)Cc3nonc3C)C(C)C)cc(=O)n2[nH]1 ZINC000019129503 441254195 /nfs/dbraw/zinc/25/41/95/441254195.db2.gz HBKOBGMHMVNZOK-MRXNPFEDSA-N 0 2 344.375 1.491 40 0 EDABLN CC(=O)N(c1cc(C)nn1C(C)=O)c1cc(=O)n2[nH]c(C)cc2n1 ZINC000016284072 441217970 /nfs/dbraw/zinc/21/79/70/441217970.db2.gz AJIYMSAQECIILG-UHFFFAOYSA-N 0 2 328.332 1.181 40 0 EDABLN Cc1cc(C)nc(Nc2nccnc2[C@@H]2CCCN2C(CO)CO)n1 ZINC000072384858 216185587 /nfs/dbraw/zinc/18/55/87/216185587.db2.gz YRWBBVRVDQEICC-AWEZNQCLSA-N 0 2 344.419 1.117 40 0 EDABLN Cc1ccnc([C@H]2C[N@H+](Cc3ccccc3OCC(=O)[O-])CCO2)n1 ZINC000257223282 244192707 /nfs/dbraw/zinc/19/27/07/244192707.db2.gz DWQMWLPYJYHHIO-MRXNPFEDSA-N 0 2 343.383 1.822 40 0 EDABLN Cc1ccnc([C@H]2C[N@@H+](Cc3ccccc3OCC(=O)[O-])CCO2)n1 ZINC000257223282 244192714 /nfs/dbraw/zinc/19/27/14/244192714.db2.gz DWQMWLPYJYHHIO-MRXNPFEDSA-N 0 2 343.383 1.822 40 0 EDABLN CCCCc1c(O)c2c3n(c1=O)-c1ccccc1-n3c(=O)n(C)c2=O ZINC000104269803 441192395 /nfs/dbraw/zinc/19/23/95/441192395.db2.gz OPAIIAADEFAELJ-UHFFFAOYSA-N 0 2 339.351 1.202 40 0 EDABLN Cc1cnc([C@H]2C[N@H+](Cc3ccccc3OCC(=O)[O-])CCO2)cn1 ZINC000257270381 244375201 /nfs/dbraw/zinc/37/52/01/244375201.db2.gz MUAHNOVROGSSFP-QGZVFWFLSA-N 0 2 343.383 1.822 40 0 EDABLN Cc1cnc([C@H]2C[N@@H+](Cc3ccccc3OCC(=O)[O-])CCO2)cn1 ZINC000257270381 244375209 /nfs/dbraw/zinc/37/52/09/244375209.db2.gz MUAHNOVROGSSFP-QGZVFWFLSA-N 0 2 343.383 1.822 40 0 EDABLN CCn1cc(NS(=O)(=O)c2ccc3c(c2)NC(=O)[C@H](C)O3)cn1 ZINC000012117080 211296569 /nfs/dbraw/zinc/29/65/69/211296569.db2.gz UDCRORQFRYJXPZ-VIFPVBQESA-N 0 2 336.373 1.423 40 0 EDABLN O=C([O-])COc1ccc(C[N@@H+]2CCO[C@@H](c3cnccn3)C2)cc1 ZINC000257210161 244147107 /nfs/dbraw/zinc/14/71/07/244147107.db2.gz BTLZMVINVQYMHV-MRXNPFEDSA-N 0 2 329.356 1.514 40 0 EDABLN O=C([O-])COc1ccc(C[N@H+]2CCO[C@@H](c3cnccn3)C2)cc1 ZINC000257210161 244147113 /nfs/dbraw/zinc/14/71/13/244147113.db2.gz BTLZMVINVQYMHV-MRXNPFEDSA-N 0 2 329.356 1.514 40 0 EDABLN Nc1nccnc1[C@H]1C[N@H+](Cc2ccc(OCC(=O)[O-])cc2)CCO1 ZINC000257237624 244233333 /nfs/dbraw/zinc/23/33/33/244233333.db2.gz HHISWVNUMACHGN-CQSZACIVSA-N 0 2 344.371 1.096 40 0 EDABLN Nc1nccnc1[C@H]1C[N@@H+](Cc2ccc(OCC(=O)[O-])cc2)CCO1 ZINC000257237624 244233338 /nfs/dbraw/zinc/23/33/38/244233338.db2.gz HHISWVNUMACHGN-CQSZACIVSA-N 0 2 344.371 1.096 40 0 EDABLN C[C@@H]1COc2c(N3CC[NH+](C)CC3)ccc3c(=O)c(C(=O)[O-])cn1c32 ZINC000039383034 297167935 /nfs/dbraw/zinc/16/79/35/297167935.db2.gz ANLIAKDHRADSBT-LLVKDONJSA-N 0 2 343.383 1.405 40 0 in-vitro EDABLN O=C(Oc1c2nn[nH]c2ccc1O)Oc1c2n[nH]nc2ccc1O ZINC000071624284 441147862 /nfs/dbraw/zinc/14/78/62/441147862.db2.gz YBBPSHOQMAJGDN-UHFFFAOYSA-N 0 2 328.244 1.218 40 0 EDABLN COCCc1nnc(NS(=O)(=O)c2cn(C(C)C)nc2C)s1 ZINC000019583344 441258589 /nfs/dbraw/zinc/25/85/89/441258589.db2.gz JSEGHXLVECWNBN-UHFFFAOYSA-N 0 2 345.450 1.614 40 0 EDABLN CC[C@@H](C)NC(=O)c1nc2c(nnn2Cc2ccc(F)cc2)c(=O)[nH]1 ZINC000005059029 210379005 /nfs/dbraw/zinc/37/90/05/210379005.db2.gz JNNCYZYXSFFASI-SECBINFHSA-N 0 2 344.350 1.643 40 0 EDABLN COC(=O)c1nc(=S)[nH]c(C(=O)OC)c1C(=O)c1ccccc1O ZINC000006735020 441010007 /nfs/dbraw/zinc/01/00/07/441010007.db2.gz KMUMACFBNLVUDQ-UHFFFAOYSA-N 0 2 348.336 1.649 40 0 EDABLN Nc1nccnc1[C@H]1C[N@H+](Cc2ccccc2OCC(=O)[O-])CCO1 ZINC000257288091 443132341 /nfs/dbraw/zinc/13/23/41/443132341.db2.gz PSTMOPHENULWKZ-CQSZACIVSA-N 0 2 344.371 1.096 40 0 EDABLN Nc1nccnc1[C@H]1C[N@@H+](Cc2ccccc2OCC(=O)[O-])CCO1 ZINC000257288091 443132345 /nfs/dbraw/zinc/13/23/45/443132345.db2.gz PSTMOPHENULWKZ-CQSZACIVSA-N 0 2 344.371 1.096 40 0 EDABLN COc1ccc(Nc2cc(C3CC3)[nH+]c(NCC(=O)[O-])n2)c(OC)c1 ZINC000329003992 444441753 /nfs/dbraw/zinc/44/17/53/444441753.db2.gz KQGHDTASXMXWGD-UHFFFAOYSA-N 0 2 344.371 1.455 40 0 EDABLN CS(=O)(=O)c1c[nH]nc1[C@@H]1CC[N@H+](Cc2ccc(C(=O)[O-])cc2)C1 ZINC000257219955 244180178 /nfs/dbraw/zinc/18/01/78/244180178.db2.gz DIYWZNKHHCVIAR-CYBMUJFWSA-N 0 2 349.412 1.501 40 0 EDABLN CS(=O)(=O)c1c[nH]nc1[C@@H]1CC[N@@H+](Cc2ccc(C(=O)[O-])cc2)C1 ZINC000257219955 244180186 /nfs/dbraw/zinc/18/01/86/244180186.db2.gz DIYWZNKHHCVIAR-CYBMUJFWSA-N 0 2 349.412 1.501 40 0 EDABLN O=C([O-])c1ccc(O[C@@H]2C[N@@H+](Cc3ccc(F)cn3)C[C@H]2O)cc1 ZINC000257233781 244222587 /nfs/dbraw/zinc/22/25/87/244222587.db2.gz GQSCXSUNFLQZQD-HZPDHXFCSA-N 0 2 332.331 1.543 40 0 EDABLN O=C([O-])c1ccc(O[C@@H]2C[N@H+](Cc3ccc(F)cn3)C[C@H]2O)cc1 ZINC000257233781 244222594 /nfs/dbraw/zinc/22/25/94/244222594.db2.gz GQSCXSUNFLQZQD-HZPDHXFCSA-N 0 2 332.331 1.543 40 0 EDABLN Cc1noc(C)c1CC(=O)N1CCC[C@H]1c1nc(C)c(F)c(=O)[nH]1 ZINC000019580376 212046667 /nfs/dbraw/zinc/04/66/67/212046667.db2.gz QORHXGOSIFPURJ-LBPRGKRZSA-N 0 2 334.351 1.728 40 0 EDABLN Cc1cc2nc([C@@H]3CCCCN3S(=O)(=O)N(C)C)cc(=O)n2[nH]1 ZINC000257202575 443124082 /nfs/dbraw/zinc/12/40/82/443124082.db2.gz AMLKMBWYXHPJFY-LBPRGKRZSA-N 0 2 339.421 1.077 40 0 EDABLN O=c1[nH]c(=O)c([N+](=O)[O-])c(C=CC=Cc2ccc([N+](=O)[O-])cc2)[nH]1 ZINC000006251269 491166213 /nfs/dbraw/zinc/16/62/13/491166213.db2.gz OUVWCQDBPMZNIP-ZPUQHVIOSA-N 0 2 330.256 1.606 40 0 EDABLN Cc1nc2cc([C@@H]3CCCN(C(=O)[C@H]4CCCO4)C3)[nH]n2c(=O)c1C ZINC000100137633 219092178 /nfs/dbraw/zinc/09/21/78/219092178.db2.gz GIONLQRCWMTMPB-UKRRQHHQSA-N 0 2 344.415 1.937 40 0 EDABLN CS(=O)(=O)c1cn[nH]c1[C@@H]1CCN(C(=O)Cc2ccsc2)C1 ZINC000257210019 244147207 /nfs/dbraw/zinc/14/72/07/244147207.db2.gz BSUKJZSRRYFPPH-LLVKDONJSA-N 0 2 339.442 1.433 40 0 EDABLN CS(=O)(=O)c1cn[nH]c1[C@@H]1CCCN(C(=O)c2ccsc2)C1 ZINC000257293422 443134891 /nfs/dbraw/zinc/13/48/91/443134891.db2.gz QPKADLGKKPLJFI-SNVBAGLBSA-N 0 2 339.442 1.895 40 0 EDABLN Cc1csc(NS(=O)(=O)c2cc3oc(=O)[nH]c3cc2C)n1 ZINC000223322781 443088213 /nfs/dbraw/zinc/08/82/13/443088213.db2.gz HMTMKFQDGRCROB-UHFFFAOYSA-N 0 2 325.371 1.995 40 0 EDABLN Cc1cc(=O)[nH]c([C@@H]2C[N@H+](Cc3ccccc3C(=O)[O-])CCO2)n1 ZINC000257341111 443155355 /nfs/dbraw/zinc/15/53/55/443155355.db2.gz ZIWADRULFPTKCS-AWEZNQCLSA-N 0 2 329.356 1.762 40 0 EDABLN Cc1cc(=O)[nH]c([C@@H]2C[N@@H+](Cc3ccccc3C(=O)[O-])CCO2)n1 ZINC000257341111 443155357 /nfs/dbraw/zinc/15/53/57/443155357.db2.gz ZIWADRULFPTKCS-AWEZNQCLSA-N 0 2 329.356 1.762 40 0 EDABLN COc1cc(Nc2cc(C3CC3)[nH+]c(NCC(=O)[O-])n2)cc(OC)c1 ZINC000328979642 444432714 /nfs/dbraw/zinc/43/27/14/444432714.db2.gz GIRRYYBZGOPZMK-UHFFFAOYSA-N 0 2 344.371 1.455 40 0 EDABLN O=C([O-])CNc1nc(NCc2cccnc2)cc(-c2ccccc2)[nH+]1 ZINC000328983618 444433397 /nfs/dbraw/zinc/43/33/97/444433397.db2.gz HHMHONWDJZSORS-UHFFFAOYSA-N 0 2 335.367 1.491 40 0 EDABLN Cc1cc(C(=O)N2CCC[C@H](c3[nH]ncc3S(C)(=O)=O)C2)no1 ZINC000257215701 244166641 /nfs/dbraw/zinc/16/66/41/244166641.db2.gz CRGWYZGYVUXTMH-JTQLQIEISA-N 0 2 338.389 1.129 40 0 EDABLN CN(C)c1ccc(/C=C2\C(=O)NC(=O)N(c3cccnc3)C2=O)o1 ZINC000006949331 441026587 /nfs/dbraw/zinc/02/65/87/441026587.db2.gz YCNBVPGCPZDCNQ-XYOKQWHBSA-N 0 2 326.312 1.407 40 0 EDABLN 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