smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCn1nc(C)cc1C(=O)Nc1nc(-c2ccccn2)n[nH]1 ZINC000160899891 346666106 /nfs/dbraw/zinc/66/61/06/346666106.db2.gz OFENEGGUJQHHKV-UHFFFAOYSA-N 0 1 297.322 1.644 10 70 CDIEMN CCC[C@@](C)(O)C(=O)N[C@@H](C)Cc1cc(C)[nH]n1 ZINC000159696884 364253067 /nfs/dbraw/zinc/25/30/67/364253067.db2.gz HIYJESNLLARIGQ-TVQRCGJNSA-N 0 1 253.346 1.316 10 70 CDIEMN Cc1cc(C[C@H](C)NC(=O)NC2C[C@@H](C)O[C@H](C)C2)n[nH]1 ZINC000160120178 363676474 /nfs/dbraw/zinc/67/64/74/363676474.db2.gz APDZKYYAQUPVBL-MVWJERBFSA-N 0 1 294.399 1.904 10 70 CDIEMN CC(C)C[C@H](CO)NC(=O)[C@H]1CCCc2[nH]ncc21 ZINC000161075444 364443184 /nfs/dbraw/zinc/44/31/84/364443184.db2.gz FZOQIQLDUPADSW-MNOVXSKESA-N 0 1 265.357 1.353 10 70 CDIEMN Cc1cc(C[C@H](C)NC(=O)c2ccc(C(N)=O)s2)n[nH]1 ZINC000161315067 377556311 /nfs/dbraw/zinc/55/63/11/377556311.db2.gz HOOGGADFBSVCHU-ZETCQYMHSA-N 0 1 292.364 1.240 10 70 CDIEMN CN(CC1CC1)C(=O)CN1CC[C@@]2(O)CCCC[C@@H]2C1 ZINC000160830166 522615821 /nfs/dbraw/zinc/61/58/21/522615821.db2.gz HMQXGDIMCDOPHC-ZBFHGGJFSA-N 0 1 280.412 1.482 10 70 CDIEMN O[C@H]1COCCN(C/C=C\c2ccc(F)cc2)C1 ZINC000216810832 342439336 /nfs/dbraw/zinc/43/93/36/342439336.db2.gz CEYXLEVTVMJMHN-DDGIKZQJSA-N 0 1 251.301 1.532 10 70 CDIEMN Cc1cc(C[C@@H](C)NC(=O)N(C)CC2CCOCC2)n[nH]1 ZINC000160120322 363676303 /nfs/dbraw/zinc/67/63/03/363676303.db2.gz ZPAHBUGVGJLFKY-LLVKDONJSA-N 0 1 294.399 1.717 10 70 CDIEMN CCOC(=O)C[C@H](C)NC(=O)[C@H]1CCCc2[nH]ncc21 ZINC000160391014 391509612 /nfs/dbraw/zinc/50/96/12/391509612.db2.gz YSWMMEFGNDVGKT-UWVGGRQHSA-N 0 1 279.340 1.288 10 70 CDIEMN COCCC1(C(=O)N2C[C@H]3CCC[C@@H](C2)N3)CCC1 ZINC000160625598 292294129 /nfs/dbraw/zinc/29/41/29/292294129.db2.gz MJSQLMSBIMYOEX-BETUJISGSA-N 0 1 266.385 1.546 10 70 CDIEMN O=C(CNc1ccccc1)N1C[C@H]2CCC[C@@H](C1)N2 ZINC000159874195 361893178 /nfs/dbraw/zinc/89/31/78/361893178.db2.gz JUFAKYJDLUPOJX-OKILXGFUSA-N 0 1 259.353 1.451 10 70 CDIEMN Cc1n[nH]c(C(C)C)c1C(=O)Nc1nncs1 ZINC000159590436 539114451 /nfs/dbraw/zinc/11/44/51/539114451.db2.gz DUTKJUCDAOIYQF-UHFFFAOYSA-N 0 1 251.315 1.945 10 70 CDIEMN CCCNC(=O)CN(CCc1nccs1)C(C)C ZINC000159759892 539114669 /nfs/dbraw/zinc/11/46/69/539114669.db2.gz XUNHIFHJAXVRCD-UHFFFAOYSA-N 0 1 269.414 1.922 10 70 CDIEMN Cc1ccc(-c2n[nH]c(NC(=O)[C@@H]3CC[C@H](C)O3)n2)o1 ZINC000160227239 362069457 /nfs/dbraw/zinc/06/94/57/362069457.db2.gz MUUKRIJPGDCLJJ-WPRPVWTQSA-N 0 1 276.296 1.879 10 70 CDIEMN C[C@H](CCO)NC(=O)NCc1ccc(F)c(CN(C)C)c1 ZINC000160127902 533975126 /nfs/dbraw/zinc/97/51/26/533975126.db2.gz DYLHPCUGUNVVCG-LLVKDONJSA-N 0 1 297.374 1.457 10 70 CDIEMN O=C(CN1CC[C@]2(O)CCCC[C@H]2C1)NCC1CCC1 ZINC000160602133 526810738 /nfs/dbraw/zinc/81/07/38/526810738.db2.gz RNFQVFALAHXMSL-GOEBONIOSA-N 0 1 280.412 1.530 10 70 CDIEMN Cc1nn(C)c2ncc(C(=O)N3C[C@H]4CCC[C@@H](C3)N4)cc12 ZINC000159383759 361684332 /nfs/dbraw/zinc/68/43/32/361684332.db2.gz ACVMBNNPFJAABV-BETUJISGSA-N 0 1 299.378 1.243 10 70 CDIEMN CC[N@H+]1CCCN(C(=O)N[C@H](C)Cc2cc(C)n[nH]2)CC1 ZINC000160013036 364294331 /nfs/dbraw/zinc/29/43/31/364294331.db2.gz UKBPBLBTQYLDON-GFCCVEGCSA-N 0 1 293.415 1.386 10 70 CDIEMN O[C@@]12CCCC[C@@H]1CN(Cc1cn3cccnc3n1)CC2 ZINC000160777940 527682375 /nfs/dbraw/zinc/68/23/75/527682375.db2.gz NJQBNFOHDYNDSL-CZUORRHYSA-N 0 1 286.379 1.856 10 70 CDIEMN O=C(CCC(F)(F)F)N1C[C@H]2CCC[C@@H](C1)N2 ZINC000159747734 361823759 /nfs/dbraw/zinc/82/37/59/361823759.db2.gz QHGQGQHXMHJUEE-DTORHVGOSA-N 0 1 250.264 1.682 10 70 CDIEMN CCNC(=O)CCC(=O)NCc1nc2cccc(C)c2[nH]1 ZINC000160539634 538849058 /nfs/dbraw/zinc/84/90/58/538849058.db2.gz ZMHBCLGROHYPJF-UHFFFAOYSA-N 0 1 288.351 1.404 10 70 CDIEMN O=C(CCc1cccnc1)N1C[C@H]2CCC[C@@H](C1)N2 ZINC000159413931 342366086 /nfs/dbraw/zinc/36/60/86/342366086.db2.gz GEAQWQWWCVCUSJ-OKILXGFUSA-N 0 1 259.353 1.367 10 70 CDIEMN O=C(NC[C@H]1CCC[C@@H]1O)c1cccc2nc[nH]c21 ZINC000159726850 188439224 /nfs/dbraw/zinc/43/92/24/188439224.db2.gz LSCRJSCAAWPBPR-SKDRFNHKSA-N 0 1 259.309 1.454 10 70 CDIEMN CCc1nc(CN[C@@H](C)c2ccc(-n3ccnn3)cc2)n[nH]1 ZINC000160521981 363971088 /nfs/dbraw/zinc/97/10/88/363971088.db2.gz PMTYSPONNIXCMW-NSHDSACASA-N 0 1 297.366 1.799 10 70 CDIEMN CS[C@@H](C)CNC(=O)N[C@H](C)Cc1cc(C)[nH]n1 ZINC000160756175 364405231 /nfs/dbraw/zinc/40/52/31/364405231.db2.gz VLAIVZCARNDBAW-SCZZXKLOSA-N 0 1 270.402 1.700 10 70 CDIEMN CO[C@@]1(CNCc2ccn(C3CCCC3)n2)CCOC1 ZINC000160298198 373798990 /nfs/dbraw/zinc/79/89/90/373798990.db2.gz IQFTYHHYQRANSI-OAHLLOKOSA-N 0 1 279.384 1.893 10 70 CDIEMN Cc1cnn(CCC(=O)N[C@@H](C)Cc2cc(C)[nH]n2)c1 ZINC000161316804 377559003 /nfs/dbraw/zinc/55/90/03/377559003.db2.gz PYGKCBQVCUPHKL-NSHDSACASA-N 0 1 275.356 1.361 10 70 CDIEMN CCn1nc(C)cc1C(=O)N1C[C@H]2CCC[C@@H](C1)N2 ZINC000160522703 482809598 /nfs/dbraw/zinc/80/95/98/482809598.db2.gz CSNHINJSOFYDOD-TXEJJXNPSA-N 0 1 262.357 1.178 10 70 CDIEMN CCc1nc(CN[C@H](COC)c2ccccc2)n[nH]1 ZINC000160394837 362419894 /nfs/dbraw/zinc/41/98/94/362419894.db2.gz ZECSWRQRZMETJH-GFCCVEGCSA-N 0 1 260.341 1.844 10 70 CDIEMN COCCOCCC(=O)NCc1nc2cccc(C)c2[nH]1 ZINC000160308996 363818008 /nfs/dbraw/zinc/81/80/08/363818008.db2.gz LDDIDUCHHHSFHS-UHFFFAOYSA-N 0 1 291.351 1.541 10 70 CDIEMN Cc1cc(C[C@H](C)NC(=O)CSc2ccncc2)n[nH]1 ZINC000161460376 364496016 /nfs/dbraw/zinc/49/60/16/364496016.db2.gz UEDWYEVSNIIIMG-JTQLQIEISA-N 0 1 290.392 1.953 10 70 CDIEMN CCOC(=O)CCCN1CCO[C@H]2CCCC[C@@H]21 ZINC000160970333 520641066 /nfs/dbraw/zinc/64/10/66/520641066.db2.gz LAOSDFCEPNJLCA-STQMWFEESA-N 0 1 255.358 1.973 10 70 CDIEMN CC(C)[C@@H]1CN(C)CCN1C(=O)NCC1(C)COC1 ZINC000159853476 342482581 /nfs/dbraw/zinc/48/25/81/342482581.db2.gz IFALOGKBBRFUEV-LBPRGKRZSA-N 0 1 269.389 1.005 10 70 CDIEMN Cc1n[nH]c(C(C)C)c1C(=O)NCc1ccnn1C ZINC000159812497 361870602 /nfs/dbraw/zinc/87/06/02/361870602.db2.gz UPARYFDNNMODON-UHFFFAOYSA-N 0 1 261.329 1.505 10 70 CDIEMN CCn1nc(C)cc1C(=O)N[C@@H](C)Cc1cc(C)[nH]n1 ZINC000161081120 539117188 /nfs/dbraw/zinc/11/71/88/539117188.db2.gz OVSIKUAQZNLTHV-VIFPVBQESA-N 0 1 275.356 1.604 10 70 CDIEMN CC(C)NC(=O)CN(CCc1nccs1)C(C)C ZINC000159817339 363344307 /nfs/dbraw/zinc/34/43/07/363344307.db2.gz YHGHEGYOMCKZQH-UHFFFAOYSA-N 0 1 269.414 1.921 10 70 CDIEMN Cc1cc(C[C@H](C)NC(=O)c2cc(N(C)C)ccn2)n[nH]1 ZINC000161268788 364471960 /nfs/dbraw/zinc/47/19/60/364471960.db2.gz BEMKAVOOPLYYFI-JTQLQIEISA-N 0 1 287.367 1.540 10 70 CDIEMN Cc1cc(C[C@H](C)NC(=O)[C@H](C)c2cccnc2)n[nH]1 ZINC000161279169 364473006 /nfs/dbraw/zinc/47/30/06/364473006.db2.gz PDHFIOOWILCDJP-CMPLNLGQSA-N 0 1 272.352 1.964 10 70 CDIEMN Cc1cc(C[C@@H](C)NC(=O)c2ccc3n[nH]nc3c2)n[nH]1 ZINC000161488728 364501422 /nfs/dbraw/zinc/50/14/22/364501422.db2.gz YFBHHOSELCXXPS-MRVPVSSYSA-N 0 1 284.323 1.350 10 70 CDIEMN C[C@H](OCC1CC1)C(=O)N1C[C@H]2CCC[C@@H](C1)N2 ZINC000160468508 482803894 /nfs/dbraw/zinc/80/38/94/482803894.db2.gz KTNHXUARLXCUHH-WCFLWFBJSA-N 0 1 252.358 1.154 10 70 CDIEMN CCc1nc(CN[C@H](c2nnc3ccccn32)C(C)C)n[nH]1 ZINC000160550836 522356349 /nfs/dbraw/zinc/35/63/49/522356349.db2.gz YWOYMMQMZZQRAO-AWEZNQCLSA-N 0 1 299.382 1.897 10 70 CDIEMN COc1ccc(CC(=O)N2C[C@H]3CCC[C@@H](C2)N3)cc1 ZINC000160382206 523898593 /nfs/dbraw/zinc/89/85/93/523898593.db2.gz WZPWRSZZSIAFBU-OKILXGFUSA-N 0 1 274.364 1.591 10 70 CDIEMN O=C(c1cnn(-c2ccccc2)c1)N1C[C@H]2CCC[C@@H](C1)N2 ZINC000160527867 526889404 /nfs/dbraw/zinc/88/94/04/526889404.db2.gz TYTIWDUBAXBDOA-GASCZTMLSA-N 0 1 296.374 1.839 10 70 CDIEMN Cc1nn(C)c(C)c1CCC(=O)N1C[C@H]2CCC[C@@H](C1)N2 ZINC000160414676 527618255 /nfs/dbraw/zinc/61/82/55/527618255.db2.gz JUMJPSZEZQNWNW-OKILXGFUSA-N 0 1 290.411 1.322 10 70 CDIEMN CC(C)(C)c1cc(C(=O)N2C[C@H]3CCC[C@@H](C2)N3)[nH]n1 ZINC000160277887 362940073 /nfs/dbraw/zinc/94/00/73/362940073.db2.gz MBRJKTWPOBRHNC-PHIMTYICSA-N 0 1 276.384 1.674 10 70 CDIEMN Cc1cccc2nc(CNC(=O)c3ccnnc3)[nH]c21 ZINC000160296478 363804458 /nfs/dbraw/zinc/80/44/58/363804458.db2.gz UEXNHSWEPAPLTG-UHFFFAOYSA-N 0 1 267.292 1.591 10 70 CDIEMN Cc1cc(C[C@H](C)NC(=O)[C@@H](C)c2cccnc2)n[nH]1 ZINC000161278936 364473758 /nfs/dbraw/zinc/47/37/58/364473758.db2.gz PDHFIOOWILCDJP-JQWIXIFHSA-N 0 1 272.352 1.964 10 70 CDIEMN CCC[C@H](C(=O)Nc1cccc(C(N)=O)c1)N(C)C ZINC000161322637 364477822 /nfs/dbraw/zinc/47/78/22/364477822.db2.gz CLRVIGQSRJJTDB-GFCCVEGCSA-N 0 1 263.341 1.454 10 70 CDIEMN CCc1nc(CN[C@@H](C)c2ccc(-n3cncn3)cc2)n[nH]1 ZINC000160277322 362930128 /nfs/dbraw/zinc/93/01/28/362930128.db2.gz FMGRGQKPUBNEQX-NSHDSACASA-N 0 1 297.366 1.799 10 70 CDIEMN Cc1cccc2nc(CNC(=O)c3ccon3)[nH]c21 ZINC000160281384 363806877 /nfs/dbraw/zinc/80/68/77/363806877.db2.gz RQRHMOCBGMJMIK-UHFFFAOYSA-N 0 1 256.265 1.789 10 70 CDIEMN O=C(c1cccc2c1OCCO2)N1C[C@H]2CCC[C@@H](C1)N2 ZINC000160292710 364627082 /nfs/dbraw/zinc/62/70/82/364627082.db2.gz HUIKTGIPZGHSOU-TXEJJXNPSA-N 0 1 288.347 1.424 10 70 CDIEMN C[C@H]1CN(c2ccnc3cc(F)ccc32)CCS1(=O)=O ZINC000160764588 377114286 /nfs/dbraw/zinc/11/42/86/377114286.db2.gz SEYVXMHDRFKXFH-JTQLQIEISA-N 0 1 294.351 1.997 10 70 CDIEMN Cc1cc(C[C@@H](C)NC(=O)c2cn3cccnc3n2)n[nH]1 ZINC000161262250 377531458 /nfs/dbraw/zinc/53/14/58/377531458.db2.gz XZPRKCWSOILEJL-SECBINFHSA-N 0 1 284.323 1.122 10 70 CDIEMN Cc1cc(C[C@H](C)NC(=O)CCCNC(=O)C2CC2)n[nH]1 ZINC000161108811 364449175 /nfs/dbraw/zinc/44/91/75/364449175.db2.gz YFQLBVVSKFQGEJ-JTQLQIEISA-N 0 1 292.383 1.072 10 70 CDIEMN Cc1cc(CC(=O)N[C@@H](C)Cc2cc(C)n[nH]2)[nH]n1 ZINC000161311493 364475936 /nfs/dbraw/zinc/47/59/36/364475936.db2.gz BSINOXHPIJSCAW-QMMMGPOBSA-N 0 1 261.329 1.040 10 70 CDIEMN Cc1cc(C[C@H](C)NC(=O)Cc2ccc(C)nc2)n[nH]1 ZINC000161399479 364487794 /nfs/dbraw/zinc/48/77/94/364487794.db2.gz GMEHOLAOEOSLNX-NSHDSACASA-N 0 1 272.352 1.711 10 70 CDIEMN CCC[C@@H](C(=O)Nc1cccc(NC(N)=O)c1)N(C)C ZINC000161391044 188524634 /nfs/dbraw/zinc/52/46/34/188524634.db2.gz FHOZNDATSBWBQE-LBPRGKRZSA-N 0 1 278.356 1.846 10 70 CDIEMN O=C(c1cc(-n2cccn2)ccn1)N1C[C@H]2CCC[C@@H](C1)N2 ZINC000160573281 526597562 /nfs/dbraw/zinc/59/75/62/526597562.db2.gz GKABMRLSDUVWJM-BETUJISGSA-N 0 1 297.362 1.234 10 70 CDIEMN Cc1cc(C[C@@H](C)NC(=O)CCOC2CCOCC2)n[nH]1 ZINC000161179237 364459927 /nfs/dbraw/zinc/45/99/27/364459927.db2.gz XULMPWHJPCTIGA-LLVKDONJSA-N 0 1 295.383 1.351 10 70 CDIEMN CC(C)Oc1cccnc1C(=O)N1C[C@H]2CCC[C@@H](C1)N2 ZINC000160162025 362042706 /nfs/dbraw/zinc/04/27/06/362042706.db2.gz DUWZKFUDYNBIEK-BETUJISGSA-N 0 1 289.379 1.835 10 70 CDIEMN CCc1nc(CN(C)CCc2ncc(C)s2)n[nH]1 ZINC000159524930 364227014 /nfs/dbraw/zinc/22/70/14/364227014.db2.gz HXSUQGMWGNTVPJ-UHFFFAOYSA-N 0 1 265.386 1.807 10 70 CDIEMN Cc1cc(C[C@H](C)NC(=O)c2cnn(C)c2C)n[nH]1 ZINC000161100081 364448883 /nfs/dbraw/zinc/44/88/83/364448883.db2.gz TXCLMOMIAISVPJ-QMMMGPOBSA-N 0 1 261.329 1.121 10 70 CDIEMN Cc1cc(C[C@@H](C)NC(=O)[C@H](C)c2cccnc2)n[nH]1 ZINC000161279049 364472876 /nfs/dbraw/zinc/47/28/76/364472876.db2.gz PDHFIOOWILCDJP-ZYHUDNBSSA-N 0 1 272.352 1.964 10 70 CDIEMN COC(=O)[C@@H]1CCCN([C@@H](C)C(=O)NCCC(C)C)C1 ZINC000218045312 140165094 /nfs/dbraw/zinc/16/50/94/140165094.db2.gz INWROSXRQQICMJ-QWHCGFSZSA-N 0 1 284.400 1.422 10 70 CDIEMN O=C(CSc1ccc(O)cc1)N1C[C@H]2CCC[C@@H](C1)N2 ZINC000160426596 527036775 /nfs/dbraw/zinc/03/67/75/527036775.db2.gz XHQASWWJRZKWIH-TXEJJXNPSA-N 0 1 292.404 1.837 10 70 CDIEMN CCCC(=O)N[C@H]1CCCN(CCOCC2CC2)C1 ZINC000160187758 362049131 /nfs/dbraw/zinc/04/91/31/362049131.db2.gz KGBGQUZDVYBQTR-AWEZNQCLSA-N 0 1 268.401 1.794 10 70 CDIEMN CCc1nc(CN[C@@H](COC)c2ccccc2)n[nH]1 ZINC000160394694 362420480 /nfs/dbraw/zinc/42/04/80/362420480.db2.gz ZECSWRQRZMETJH-LBPRGKRZSA-N 0 1 260.341 1.844 10 70 CDIEMN CCCCCNC(=O)[C@H](C)N1CCC[C@@H](C(=O)OC)C1 ZINC000218046968 535069011 /nfs/dbraw/zinc/06/90/11/535069011.db2.gz GSDMJXKNYRKSFH-QWHCGFSZSA-N 0 1 284.400 1.566 10 70 CDIEMN CCN(CC(=O)NCc1nc2c(cccc2C)[nH]1)C1CC1 ZINC000160476024 363903914 /nfs/dbraw/zinc/90/39/14/363903914.db2.gz XJUCISVUWNJYAU-UHFFFAOYSA-N 0 1 286.379 1.972 10 70 CDIEMN Cc1cc(C[C@H](C)NC(=O)c2cnc3n[nH]c(C)c3c2)n[nH]1 ZINC000161399342 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