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)CNc1[nH]cc(C(N)=O)c2nc3ccc(F)cc3c1-2 ZINC000072122823 191041607 /nfs/dbraw/zinc/04/16/07/191041607.db2.gz UQYAMLLLVAMXSQ-UHFFFAOYSA-N 0 3 300.337 3.022 1 0 DGAFHN CC(C)CNc1ncc(C(N)=O)c2[nH]c3ccc(F)cc3c21 ZINC000072122823 191041610 /nfs/dbraw/zinc/04/16/10/191041610.db2.gz UQYAMLLLVAMXSQ-UHFFFAOYSA-N 0 3 300.337 3.022 1 0 DGAFHN O[C@@]1(COc2ccc(-c3ccccc3)cc2)CN2CCC1CC2 ZINC000003795457 181045832 /nfs/dbraw/zinc/04/58/32/181045832.db2.gz DIAZCVPBGMQKAD-HXUWFJFHSA-N 0 3 309.409 3.189 1 0 DGAFHN COc1cccc(OC)c1-c1cccc2c1OC[C@H](N(C)C)C2 ZINC000013581267 181864914 /nfs/dbraw/zinc/86/49/14/181864914.db2.gz KDVINCOUYWJUMK-CQSZACIVSA-N 0 3 313.397 3.236 1 0 DGAFHN Fc1ccc2nc([C@@H]3CCCN3CCCn3cccn3)[nH]c2c1 ZINC000020118786 182189469 /nfs/dbraw/zinc/18/94/69/182189469.db2.gz APMFGVSLXWBVNW-INIZCTEOSA-N 0 3 313.380 3.126 1 0 DGAFHN CN(C)CCN1Cc2ccccc2-c2c3ccccc3[nH]c2C1=O ZINC000043013661 183327708 /nfs/dbraw/zinc/32/77/08/183327708.db2.gz BZPAXWWRRAVZLU-UHFFFAOYSA-N 0 3 319.408 3.352 1 0 DGAFHN CN1C[C@@]2(CCc3ccccc3C2=O)[C@H]2c3ccccc3OC[C@H]21 ZINC000064573554 184300583 /nfs/dbraw/zinc/30/05/83/184300583.db2.gz CGSBCTDTTNGMED-LMNJBCLMSA-N 0 3 319.404 3.292 1 0 DGAFHN CN(C)CCN(C)C(=O)[C@H](Cc1ccccc1)c1ccccc1 ZINC000095554324 185379685 /nfs/dbraw/zinc/37/96/85/185379685.db2.gz FWYJZMBOVMTFTL-LJQANCHMSA-N 0 3 310.441 3.033 1 0 DGAFHN O=C1Cc2cscc2C2(CCN(Cc3ccccc3)CC2)O1 ZINC000095604212 185382340 /nfs/dbraw/zinc/38/23/40/185382340.db2.gz HXAXLNIPRJBQGU-UHFFFAOYSA-N 0 3 313.422 3.339 1 0 DGAFHN CN1CCc2ccccc2Cc2[nH]c3ccccc3c2C[C@@H]1CO ZINC000082152493 192362383 /nfs/dbraw/zinc/36/23/83/192362383.db2.gz YGTOBHZRTULFTF-QGZVFWFLSA-N 0 3 320.436 3.150 1 0 DGAFHN NC(=O)c1c[nH]c(NC2CCCC2)c2c3cc(F)ccc3nc1-2 ZINC000072125024 191041817 /nfs/dbraw/zinc/04/18/17/191041817.db2.gz DZPVFVSIJWSCAA-UHFFFAOYSA-N 0 3 312.348 3.309 1 0 DGAFHN NC(=O)c1cnc(NC2CCCC2)c2c3cc(F)ccc3[nH]c21 ZINC000072125024 191041819 /nfs/dbraw/zinc/04/18/19/191041819.db2.gz DZPVFVSIJWSCAA-UHFFFAOYSA-N 0 3 312.348 3.309 1 0 DGAFHN Cc1ccc2cc(CN3CC(c4ccncc4)C3)c(=O)[nH]c2c1 ZINC000072147527 191052421 /nfs/dbraw/zinc/05/24/21/191052421.db2.gz PODADTOWSWFDEE-UHFFFAOYSA-N 0 3 305.381 3.243 1 0 DGAFHN O=C1O[C@@]2(CN1c1ccc3sccc3c1)CN1CCC2CC1 ZINC000003964502 181059497 /nfs/dbraw/zinc/05/94/97/181059497.db2.gz LBFUJDBHOHXJQO-QGZVFWFLSA-N 0 3 314.410 3.322 1 0 DGAFHN CN1[C@@H]2CC[C@H]1CC[C@H]2OC(=O)C12CC3CC(CC(C3)C1)C2 ZINC000005700258 181274316 /nfs/dbraw/zinc/27/43/16/181274316.db2.gz UIGHAFKYTZOCKS-ANUUYTJMSA-N 0 3 303.446 3.371 1 0 DGAFHN CN(C)CCNC(=O)c1cccc2c1Oc1ccccc1S2 ZINC000005957834 181300576 /nfs/dbraw/zinc/30/05/76/181300576.db2.gz QVVYVKUVJLYNNZ-UHFFFAOYSA-N 0 3 314.410 3.235 1 0 DGAFHN CCCCCCNC(=O)c1ccc(C(=O)CCN(C)C)cc1 ZINC000043070195 183334519 /nfs/dbraw/zinc/33/45/19/183334519.db2.gz BARBHIHQBFLEIN-UHFFFAOYSA-N 0 3 304.434 3.131 1 0 in-vivo DGAFHN COC(=O)[C@H](c1cc(Cl)cc(Cl)c1)[C@H]1CCCCN1 ZINC000064413795 184296567 /nfs/dbraw/zinc/29/65/67/184296567.db2.gz DRFWSKBVUOJFQQ-CHWSQXEVSA-N 0 3 302.201 3.392 1 0 in-vivo DGAFHN Cc1cc2cccc(NC(=O)N3CC[C@@H]4CC[C@H](C3)N4C)c2o1 ZINC000095511985 185376462 /nfs/dbraw/zinc/37/64/62/185376462.db2.gz IENKWZFQSISYDJ-LSDHHAIUSA-N 0 3 313.401 3.442 1 0 DGAFHN CCCCNc1[nH]cc(C(N)=O)c2nc3ccc(F)cc3c1-2 ZINC000072123268 191042336 /nfs/dbraw/zinc/04/23/36/191042336.db2.gz INKVVMVGSICIEZ-UHFFFAOYSA-N 0 3 300.337 3.166 1 0 DGAFHN CCCCNc1ncc(C(N)=O)c2[nH]c3ccc(F)cc3c21 ZINC000072123268 191042338 /nfs/dbraw/zinc/04/23/38/191042338.db2.gz INKVVMVGSICIEZ-UHFFFAOYSA-N 0 3 300.337 3.166 1 0 DGAFHN CSc1nn(-c2ccccc2)c2cc(N3CCNCC3)ccc21 ZINC000072177095 191071431 /nfs/dbraw/zinc/07/14/31/191071431.db2.gz FYQZFEWDWQJWRB-UHFFFAOYSA-N 0 3 324.453 3.157 1 0 DGAFHN CN1CCN(C23CCC(c4ccccc42)c2ccccc23)CC1 ZINC000022463350 182321862 /nfs/dbraw/zinc/32/18/62/182321862.db2.gz MXZCHCNRTUYWKE-UHFFFAOYSA-N 0 3 304.437 3.417 1 0 in-man DGAFHN CN(C)CCOc1ccc(-c2cc(=O)c3ccccc3n2C)cc1 ZINC000066112303 184390348 /nfs/dbraw/zinc/39/03/48/184390348.db2.gz RZXMUMAHZKTZHJ-UHFFFAOYSA-N 0 3 322.408 3.146 1 0 DGAFHN C[C@@H](CF)NC[C@@H](O)COc1cccc2[nH]c3ccccc3c21 ZINC000006020690 560204460 /nfs/dbraw/zinc/20/44/60/560204460.db2.gz QHLGXPUIUKSADT-QWHCGFSZSA-N 0 3 316.376 3.008 1 0 in-vitro DGAFHN COc1cccc(Sc2ccccc2N2CCNCC2)c1 ZINC000095558501 185379934 /nfs/dbraw/zinc/37/99/34/185379934.db2.gz ABSDJNLAUZQHJY-UHFFFAOYSA-N 0 3 300.427 3.256 1 0 DGAFHN CCCN1CCC(c2cccc(S(=O)(=O)C(C)C)c2)CC1 ZINC000095586588 185381711 /nfs/dbraw/zinc/38/17/11/185381711.db2.gz CEQCBBIZFGEVKA-UHFFFAOYSA-N 0 3 309.475 3.458 1 0 DGAFHN COC(=O)[C@@H]1CN(C)CC[C@@H]1c1ccc(Cl)c(Cl)c1 ZINC000003949577 181058608 /nfs/dbraw/zinc/05/86/08/181058608.db2.gz XRGOEISCAQSORF-GHMZBOCLSA-N 0 3 302.201 3.202 1 0 DGAFHN CCC(=O)c1ccc2c(c1)oc(=O)n2CCCN1CCCCC1 ZINC000038482374 182999776 /nfs/dbraw/zinc/99/97/76/182999776.db2.gz UUIUKURBZCYZSJ-UHFFFAOYSA-N 0 3 316.401 3.063 1 0 DGAFHN NC[C@@H](NC(=O)c1ccc(-c2ccncc2)cc1)c1ccccc1 ZINC000043203334 183344604 /nfs/dbraw/zinc/34/46/04/183344604.db2.gz MLGGUGPIWDHBAI-LJQANCHMSA-N 0 3 317.392 3.178 1 0 DGAFHN Cc1c(CN[C@H]2CC[C@@H](F)C2)nn(C)c1-c1cnc(C)c(F)c1 ZINC000043075307 183334657 /nfs/dbraw/zinc/33/46/57/183334657.db2.gz DUMZWTCTHDHHDV-KGLIPLIRSA-N 0 3 320.387 3.218 1 0 DGAFHN COc1ccc(CCn2c(N)ncc2-c2ccccc2)cc1OC ZINC000066112331 184390794 /nfs/dbraw/zinc/39/07/94/184390794.db2.gz SASHEUGLPLKIHG-UHFFFAOYSA-N 0 3 323.396 3.392 1 0 DGAFHN c1[nH]nc2ccc(N[C@@H]3CCCN(Cc4ccccn4)C3)cc12 ZINC000028640077 581092362 /nfs/dbraw/zinc/09/23/62/581092362.db2.gz MVGBYCXIQQSBRZ-QGZVFWFLSA-N 0 3 307.401 3.034 1 0 DGAFHN CCc1nn(-c2ccccc2)c2cc(N3CCN[C@H](C)C3)ccc12 ZINC000072177199 191070425 /nfs/dbraw/zinc/07/04/25/191070425.db2.gz NGWBKDMZOXFJRE-OAHLLOKOSA-N 0 3 320.440 3.386 1 0 DGAFHN CCN1CCC[C@@H](N[C@@H]2c3ccccc3OCc3ncccc32)C1 ZINC000040738001 183127248 /nfs/dbraw/zinc/12/72/48/183127248.db2.gz NXQNPNAIDQGKPB-QRWLVFNGSA-N 0 3 323.440 3.137 1 0 DGAFHN C[C@H]1CCCCN1CCN1CCN(c2cccc(Cl)c2)C1=O ZINC000042921088 183318604 /nfs/dbraw/zinc/31/86/04/183318604.db2.gz ILLQMENNVJLGMH-AWEZNQCLSA-N 0 3 321.852 3.456 1 0 DGAFHN COc1cccc(OC)c1-c1cccc2c1OC[C@@H](N(C)C)C2 ZINC000056768878 184019293 /nfs/dbraw/zinc/01/92/93/184019293.db2.gz KDVINCOUYWJUMK-AWEZNQCLSA-N 0 3 313.397 3.236 1 0 DGAFHN C[C@H](CF)NC[C@@H](O)COc1cccc2[nH]c3ccccc3c21 ZINC000006036510 560204649 /nfs/dbraw/zinc/20/46/49/560204649.db2.gz QHLGXPUIUKSADT-CHWSQXEVSA-N 0 3 316.376 3.008 1 0 in-vitro DGAFHN CN(C)CCNc1ccc2c(c1)-c1nccc3cccc(c31)C2=O ZINC000073312736 191303563 /nfs/dbraw/zinc/30/35/63/191303563.db2.gz VIWITDOAELVDJV-UHFFFAOYSA-N 0 3 317.392 3.420 1 0 DGAFHN CC1CCN(CCN2CCN(c3cccc(Cl)c3)C2=O)CC1 ZINC000043062188 183333270 /nfs/dbraw/zinc/33/32/70/183333270.db2.gz ICZBTJKIVJMPIF-UHFFFAOYSA-N 0 3 321.852 3.314 1 0 DGAFHN O=C1N(CCN2C[C@H]3CC[C@@H]2C3)CCN1c1cccc(Cl)c1 ZINC000043079140 183335011 /nfs/dbraw/zinc/33/50/11/183335011.db2.gz KUXKOTSZBCHRDY-DZGCQCFKSA-N 0 3 319.836 3.066 1 0 DGAFHN Clc1ccc(CNc2ccc([C@H]3CNCCO3)cc2)cn1 ZINC000149966255 620253374 /nfs/dbraw/zinc/25/33/74/620253374.db2.gz KKRDGEPWROLZPG-OAHLLOKOSA-N 0 3 303.793 3.008 1 0 DGAFHN Cc1csc(N2CCN([C@H]3CCc4ccccc4C3)CC2)n1 ZINC000077301318 662020612 /nfs/dbraw/zinc/02/06/12/662020612.db2.gz ZCJCIKKFTBQYOZ-KRWDZBQOSA-N 0 3 313.470 3.131 1 0 DGAFHN Nc1nc2cc3c(cc2s1)CCN(Cc1ccccc1)CC3 ZINC000095608639 185382589 /nfs/dbraw/zinc/38/25/89/185382589.db2.gz RRGCMCQNBGLNIY-UHFFFAOYSA-N 0 3 309.438 3.479 1 0 DGAFHN C[C@]1(c2cccc(-c3cncc(F)c3)c2)NC(=N)[C@H]2CCCCN21 ZINC000096906030 185390640 /nfs/dbraw/zinc/39/06/40/185390640.db2.gz LXQPUHUACOXCSI-MJGOQNOKSA-N 0 3 324.403 3.286 1 0 DGAFHN O=C(Oc1ccccc1)N1CCC2(CN(c3ccncc3)C2)CC1 ZINC000003955834 181058911 /nfs/dbraw/zinc/05/89/11/181058911.db2.gz YYPICELXIIRNHO-UHFFFAOYSA-N 0 3 323.396 3.183 1 0 DGAFHN O=C(NC1C[C@H]2CC[C@@H](C1)N2Cc1ccco1)c1ccccc1 ZINC000004886392 181167785 /nfs/dbraw/zinc/16/77/85/181167785.db2.gz NPFIBMUVYRLFEJ-ALOPSCKCSA-N 0 3 310.397 3.205 3 0 DGAFHN CCCCC1=Nc2c(N)nc(NC(=O)OCC)cc2N[C@@H]1C ZINC000005972976 181302753 /nfs/dbraw/zinc/30/27/53/181302753.db2.gz ZQYGRUROPZHNJQ-SECBINFHSA-N 0 3 305.382 3.309 1 0 DGAFHN CCCCCCOc1ccc2c(c1)OC[C@H](CN(C)C)C2=O ZINC000043011326 183327888 /nfs/dbraw/zinc/32/78/88/183327888.db2.gz IOTNKWHDDKNWCJ-AWEZNQCLSA-N 0 3 305.418 3.399 1 0 DGAFHN c1ccc(N2CCCN([C@@H]3COc4ccccc4C3)CC2)cc1 ZINC000105902541 194167377 /nfs/dbraw/zinc/16/73/77/194167377.db2.gz KBDAHWSSIVRNGT-IBGZPJMESA-N 0 3 308.425 3.202 1 0 DGAFHN CCCNC(=O)[C@]1(C)CCCN(Cc2ccc(Cl)cc2)C1 ZINC000061904708 184194091 /nfs/dbraw/zinc/19/40/91/184194091.db2.gz MSARYWXFNOHBRT-QGZVFWFLSA-N 0 3 308.853 3.468 3 0 DGAFHN CN(C)Cc1c2cc(C(F)(F)F)ccc2[nH]c1C(C)(C)O ZINC000061969051 184198987 /nfs/dbraw/zinc/19/89/87/184198987.db2.gz CBPWXGFLRBEHOK-UHFFFAOYSA-N 0 3 300.324 3.476 3 0 DGAFHN F[C@@H]1CCN(CCC2=C(Cc3cnccn3)c3ccccc3C2)C1 ZINC000066066161 184386498 /nfs/dbraw/zinc/38/64/98/184386498.db2.gz ZMXXHEQIAQJFTR-QGZVFWFLSA-N 0 3 323.415 3.463 1 0 DGAFHN c1[nH]nc2ccc(N[C@H]3CCCN(Cc4cccnc4)C3)cc12 ZINC000028640085 581092365 /nfs/dbraw/zinc/09/23/65/581092365.db2.gz BKQFBAILJJESBH-KRWDZBQOSA-N 0 3 307.401 3.034 1 0 DGAFHN CN(C)Cc1ccc(-c2[nH]c3cccc4c3c2CNC4=O)cc1 ZINC000000008779 581099432 /nfs/dbraw/zinc/09/94/32/581099432.db2.gz OFBZFTSDOCFPHT-UHFFFAOYSA-N 0 3 305.381 3.140 1 0 DGAFHN CCCN1CCC(n2c3ccc(Cl)cc3n(C)c2=O)CC1 ZINC000095559571 185379901 /nfs/dbraw/zinc/37/99/01/185379901.db2.gz HABUIFJVLTUADB-UHFFFAOYSA-N 0 3 307.825 3.040 1 0 DGAFHN O=C1CS[C@@H](c2ccccc2Cl)N1CCN1CCCCC1 ZINC000096928634 185392223 /nfs/dbraw/zinc/39/22/23/185392223.db2.gz JSFFNSZXIABVHS-INIZCTEOSA-N 0 3 324.877 3.400 1 0 DGAFHN CN(C)CCNC(=O)c1cc2c(s1)-c1ccccc1SC2 ZINC000006751972 181383317 /nfs/dbraw/zinc/38/33/17/181383317.db2.gz YNPDVVHZXQKUMT-UHFFFAOYSA-N 0 3 318.467 3.312 1 0 DGAFHN CN(C)CCN1CCc2c3ccccc3[nH]c2[C@H]1c1cccnc1 ZINC000022922377 182341508 /nfs/dbraw/zinc/34/15/08/182341508.db2.gz HPWNAQYMZWECFY-HXUWFJFHSA-N 0 3 320.440 3.072 1 0 DGAFHN COc1ccc2c(c1)[C@@H]1C[C@H](CN(C)C)ON1c1ccccc1C2 ZINC000040689074 183117670 /nfs/dbraw/zinc/11/76/70/183117670.db2.gz RTEBNFQOFLORPE-XLIONFOSSA-N 0 3 324.424 3.413 1 0 DGAFHN CNCc1cc(C(N)=O)ccc1Cc1ccc(Cl)c(Cl)c1 ZINC000040980482 183154356 /nfs/dbraw/zinc/15/43/56/183154356.db2.gz GYURBKTVOWBCTD-UHFFFAOYSA-N 0 3 323.223 3.403 1 0 DGAFHN C[C@H]1CCCN(CCN2CCN(c3cccc(Cl)c3)C2=O)C1 ZINC000042920474 183318234 /nfs/dbraw/zinc/31/82/34/183318234.db2.gz RZOFUKBGZQUWCB-AWEZNQCLSA-N 0 3 321.852 3.314 1 0 DGAFHN O=C1N(CCN2CCCCCC2)CCN1c1cccc(Cl)c1 ZINC000049053676 183707057 /nfs/dbraw/zinc/70/70/57/183707057.db2.gz XRCOCSDAHSAQTP-UHFFFAOYSA-N 0 3 321.852 3.458 1 0 DGAFHN CCCNC(=O)[C@@]1(C)CCCN(Cc2ccccc2Cl)C1 ZINC000061896260 184192977 /nfs/dbraw/zinc/19/29/77/184192977.db2.gz QPJLZJUVYNWABH-KRWDZBQOSA-N 0 3 308.853 3.468 3 0 DGAFHN O[C@H]1Cc2ccsc2C2(CCN(Cc3ccccc3)CC2)O1 ZINC000095554955 185379682 /nfs/dbraw/zinc/37/96/82/185379682.db2.gz ANNXVJQHLLVXBM-MRXNPFEDSA-N 0 3 315.438 3.131 1 0 DGAFHN COc1ccc(Sc2ccccc2N2CCNCC2)cc1 ZINC000095563761 185380115 /nfs/dbraw/zinc/38/01/15/185380115.db2.gz LQLAPWUVEHKEPV-UHFFFAOYSA-N 0 3 300.427 3.256 1 0 DGAFHN O=C1Cc2ccsc2C2(CCN(Cc3ccccc3)CC2)O1 ZINC000095602965 185382380 /nfs/dbraw/zinc/38/23/80/185382380.db2.gz GWWLKZDVFITTRM-UHFFFAOYSA-N 0 3 313.422 3.339 1 0 DGAFHN CN1CC[C@@]2(CCc3ccccc3)c3cc(O)ccc3O[C@H]2C1 ZINC000096927285 185391907 /nfs/dbraw/zinc/39/19/07/185391907.db2.gz RCEICSWGMGYSKW-PMACEKPBSA-N 0 3 309.409 3.359 1 0 DGAFHN COc1cc2c(cc1OC)[C@@H](c1c[nH]c3ccccc31)NCC2 ZINC000004039830 181065926 /nfs/dbraw/zinc/06/59/26/181065926.db2.gz RSZKVGQGVIBQPS-IBGZPJMESA-N 0 3 308.381 3.420 1 0 DGAFHN C=C1N=C(C)C(C(=O)OC)[C@@H]([C@@H]2CC=CCC2)C1C(=O)OC ZINC000019866093 182157989 /nfs/dbraw/zinc/15/79/89/182157989.db2.gz DAOYFWLHAONEET-PCYAOSAHSA-N 0 3 305.374 3.296 1 0 DGAFHN 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