smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCCn1ncc(NS(=O)(=O)c2c(F)cccc2F)c1C ZINC000160202803 307886287 /nfs/dbraw/zinc/88/62/87/307886287.db2.gz ITGAIABMEJCVDK-UHFFFAOYSA-N 0 2 329.372 3.071 20 70 EGIDLN O=C(NCCc1cc2ccccc2[nH]1)C1=NN(c2ccccc2)CC1=O ZINC000159527488 455383661 /nfs/dbraw/zinc/38/36/61/455383661.db2.gz BJKMURDYRFXVBP-UHFFFAOYSA-N 0 2 346.390 3.032 20 70 EGIDLN CCOc1ccc(S(=O)(=O)Nc2[nH]nc(C)c2C)c2ccccc12 ZINC000160475106 455463431 /nfs/dbraw/zinc/46/34/31/455463431.db2.gz IHQYOXYOKPUZJV-UHFFFAOYSA-N 0 2 345.424 3.379 20 70 EGIDLN CCOc1ccc(S(=O)(=O)Nc2n[nH]c(C)c2C)c2ccccc12 ZINC000160475106 455463434 /nfs/dbraw/zinc/46/34/34/455463434.db2.gz IHQYOXYOKPUZJV-UHFFFAOYSA-N 0 2 345.424 3.379 20 70 EGIDLN CCc1c(NS(=O)(=O)c2c(F)cccc2F)cnn1CC(C)C ZINC000160385475 546946398 /nfs/dbraw/zinc/94/63/98/546946398.db2.gz NZTJWGKMWUYKSC-UHFFFAOYSA-N 0 2 343.399 3.181 20 70 EGIDLN CCC(=O)c1cccc(S(=O)(=O)Nc2cnc(C(C)(C)C)nc2)c1 ZINC000159942897 307882512 /nfs/dbraw/zinc/88/25/12/307882512.db2.gz GYURTVAJTRNAOO-UHFFFAOYSA-N 0 2 347.440 3.168 20 70 EGIDLN COc1ccsc1S(=O)(=O)Nc1ccccc1N1CCCC1 ZINC000159672183 455395005 /nfs/dbraw/zinc/39/50/05/455395005.db2.gz ACXOSWUMVKBEMX-UHFFFAOYSA-N 0 2 338.454 3.158 20 70 EGIDLN CC(C)n1cc(S(=O)(=O)Nc2cc(F)ccc2OC(F)F)cn1 ZINC000161115204 206329056 /nfs/dbraw/zinc/32/90/56/206329056.db2.gz HQDUXCJWXONEEA-UHFFFAOYSA-N 0 2 349.334 3.005 20 70 EGIDLN Cc1cc(S(=O)(=O)Nc2cc(C(C)C)n[nH]2)ccc1OC(C)C ZINC000160657298 455484820 /nfs/dbraw/zinc/48/48/20/455484820.db2.gz YVFXMMMCQPJHGK-UHFFFAOYSA-N 0 2 337.445 3.430 20 70 EGIDLN Cc1cc(S(=O)(=O)Nc2ccnn2CC(C)C)c(Cl)cc1F ZINC000159537534 307875601 /nfs/dbraw/zinc/87/56/01/307875601.db2.gz PCMRYNOHPRPSDM-UHFFFAOYSA-N 0 2 345.827 3.441 20 70 EGIDLN CCCCc1nnc(NC(=O)C2=NN(c3ccccc3)CC2=O)s1 ZINC000218331978 456034422 /nfs/dbraw/zinc/03/44/22/456034422.db2.gz JVVJDUKTWLZPRW-UHFFFAOYSA-N 0 2 343.412 3.024 20 70 EGIDLN CCc1c(NS(=O)(=O)c2cc(F)ccc2C)cnn1CC(C)C ZINC000160366818 546946021 /nfs/dbraw/zinc/94/60/21/546946021.db2.gz BIVPOJQGMPEKQD-UHFFFAOYSA-N 0 2 339.436 3.350 20 70 EGIDLN O=S(=O)(Nc1nc2c(s1)CCCCC2)c1cc(F)cc(F)c1 ZINC000217933847 266194366 /nfs/dbraw/zinc/19/43/66/266194366.db2.gz NVLSKZKVBPQBHK-UHFFFAOYSA-N 0 2 344.408 3.491 20 70 EGIDLN CCC(=O)c1cccc(S(=O)(=O)Nc2ccn(CCC(C)C)n2)c1 ZINC000160128864 455430316 /nfs/dbraw/zinc/43/03/16/455430316.db2.gz BYSZHQORPCGFOJ-UHFFFAOYSA-N 0 2 349.456 3.323 20 70 EGIDLN Cc1n[nH]c(NS(=O)(=O)c2ccccc2-c2ccccc2)c1C ZINC000160477332 455463472 /nfs/dbraw/zinc/46/34/72/455463472.db2.gz NXITWAFWVRRTQB-UHFFFAOYSA-N 0 2 327.409 3.494 20 70 EGIDLN Cc1[nH]nc(NS(=O)(=O)c2ccccc2-c2ccccc2)c1C ZINC000160477332 455463475 /nfs/dbraw/zinc/46/34/75/455463475.db2.gz NXITWAFWVRRTQB-UHFFFAOYSA-N 0 2 327.409 3.494 20 70 EGIDLN Cc1ccc(Cc2nnc(NS(=O)(=O)c3ccccc3)s2)cc1 ZINC000160106604 307884682 /nfs/dbraw/zinc/88/46/82/307884682.db2.gz NGUBGGNUHQIEFT-UHFFFAOYSA-N 0 2 345.449 3.238 20 70 EGIDLN CCCCn1ncc(NS(=O)(=O)c2ccc(C)cc2F)c1C ZINC000160201815 455437629 /nfs/dbraw/zinc/43/76/29/455437629.db2.gz DGSRUYNJDJOMHY-UHFFFAOYSA-N 0 2 325.409 3.240 20 70 EGIDLN Cn1cnc2cc(C(=O)Nc3cc(Cl)c(O)c(Cl)c3)cnc21 ZINC000161046840 455527309 /nfs/dbraw/zinc/52/73/09/455527309.db2.gz CYOVPCWIPOCWSW-UHFFFAOYSA-N 0 2 337.166 3.233 20 70 EGIDLN CCC[C@H](C)c1cc(NS(=O)(=O)c2ccc(Cl)nc2)[nH]n1 ZINC000159885345 206268696 /nfs/dbraw/zinc/26/86/96/206268696.db2.gz TYRSYBFOJHGVAP-VIFPVBQESA-N 0 2 328.825 3.163 20 70 EGIDLN C[C@H](ONC(=O)C(C)(C)c1ccccc1)C(=O)Nc1ccccc1 ZINC000160826200 206315065 /nfs/dbraw/zinc/31/50/65/206315065.db2.gz QGKZWRLTMMMXJJ-AWEZNQCLSA-N 0 2 326.396 3.039 20 70 EGIDLN CCC[C@H](C)c1cc(NS(=O)(=O)c2ccc(OC)c(F)c2)[nH]n1 ZINC000159884220 455412415 /nfs/dbraw/zinc/41/24/15/455412415.db2.gz JUPXVRPTAZRNPD-JTQLQIEISA-N 0 2 341.408 3.262 20 70 EGIDLN CCCCn1ncc(NS(=O)(=O)c2c(F)cc(F)cc2F)c1C ZINC000160142425 455431368 /nfs/dbraw/zinc/43/13/68/455431368.db2.gz WRCQYKOQWAXZEQ-UHFFFAOYSA-N 0 2 347.362 3.210 20 70 EGIDLN COc1ccc(S(=O)(=O)Nc2nccc3sccc32)cc1F ZINC000160925193 455513933 /nfs/dbraw/zinc/51/39/33/455513933.db2.gz URAGSCHCBISYTR-UHFFFAOYSA-N 0 2 338.385 3.245 20 70 EGIDLN CCCCCc1nnc(NS(=O)(=O)c2sccc2OC)s1 ZINC000159791094 206263451 /nfs/dbraw/zinc/26/34/51/206263451.db2.gz IYSOYXDICFIAJM-UHFFFAOYSA-N 0 2 347.487 3.142 20 70 EGIDLN CCc1cc(NS(=O)(=O)c2ccc(C(C)(C)C)s2)n(C)n1 ZINC000160384056 455453059 /nfs/dbraw/zinc/45/30/59/455453059.db2.gz RNVPKVRAAMTWAL-UHFFFAOYSA-N 0 2 327.475 3.142 20 70 EGIDLN O=C(Nc1nc(-c2ccccc2F)n[nH]1)c1ccn(C2CCCC2)n1 ZINC000159717148 455398754 /nfs/dbraw/zinc/39/87/54/455398754.db2.gz YGWLFCYFBPKTTI-UHFFFAOYSA-N 0 2 340.362 3.175 20 70 EGIDLN CCCCCOc1ccc(S(=O)(=O)Nc2[nH]nc(C)c2C)cc1 ZINC000160474829 455463961 /nfs/dbraw/zinc/46/39/61/455463961.db2.gz FYWOLQKSVNZFCK-UHFFFAOYSA-N 0 2 337.445 3.396 20 70 EGIDLN CCCCCOc1ccc(S(=O)(=O)Nc2n[nH]c(C)c2C)cc1 ZINC000160474829 455463965 /nfs/dbraw/zinc/46/39/65/455463965.db2.gz FYWOLQKSVNZFCK-UHFFFAOYSA-N 0 2 337.445 3.396 20 70 EGIDLN CCCOc1cc(F)ccc1NS(=O)(=O)c1c[nH]c2ncccc12 ZINC000161298316 455556266 /nfs/dbraw/zinc/55/62/66/455556266.db2.gz RQODNRJXWWEUBH-UHFFFAOYSA-N 0 2 349.387 3.292 20 70 EGIDLN CCc1c(NS(=O)(=O)c2ccc(C(C)=O)cc2)cnn1CC(C)C ZINC000160393029 546946538 /nfs/dbraw/zinc/94/65/38/546946538.db2.gz DFILNCUYHSLSGI-UHFFFAOYSA-N 0 2 349.456 3.105 20 70 EGIDLN Cc1cc(Oc2ccc(NC(=O)c3ccc4[nH]nnc4c3)cc2)n[nH]1 ZINC000159514967 455382517 /nfs/dbraw/zinc/38/25/17/455382517.db2.gz ZSNPQGYTIWBNGP-UHFFFAOYSA-N 0 2 334.339 3.034 20 70 EGIDLN CCCCn1ncc(NS(=O)(=O)c2ccc(C)c(F)c2)c1C ZINC000160168869 455434571 /nfs/dbraw/zinc/43/45/71/455434571.db2.gz YVPZIBIFCMLKSJ-UHFFFAOYSA-N 0 2 325.409 3.240 20 70 EGIDLN CCCOc1cc(F)ccc1NS(=O)(=O)c1ccccc1OC ZINC000161295601 307901422 /nfs/dbraw/zinc/90/14/22/307901422.db2.gz YCIVNVJHOBXOEG-UHFFFAOYSA-N 0 2 339.388 3.424 20 70 EGIDLN Cc1cc(S(=O)(=O)Nc2cccc3[nH]cnc32)c(Cl)cc1F ZINC000159751238 455400170 /nfs/dbraw/zinc/40/01/70/455400170.db2.gz CYVXNJROOYASBK-UHFFFAOYSA-N 0 2 339.779 3.465 20 70 EGIDLN Cc1ccccc1NC(=O)[C@@H](C)ONC(=O)C(C)(C)c1ccccc1 ZINC000160828975 455503212 /nfs/dbraw/zinc/50/32/12/455503212.db2.gz NFQLENXDPWSDEI-OAHLLOKOSA-N 0 2 340.423 3.348 20 70 EGIDLN CN(Cc1nc(=O)c2sccc2[nH]1)c1nc2ccccc2s1 ZINC000160558974 455474020 /nfs/dbraw/zinc/47/40/20/455474020.db2.gz RXFKTENYCTUQJX-UHFFFAOYSA-N 0 2 328.422 3.231 20 70 EGIDLN Cc1cc(C(C)(C)C)cc(C)c1S(=O)(=O)Nc1nncs1 ZINC000160573524 455475466 /nfs/dbraw/zinc/47/54/66/455475466.db2.gz DAYCGBBXKMAPOB-UHFFFAOYSA-N 0 2 325.459 3.253 20 70 EGIDLN Cc1ccc(S(=O)(=O)Nc2ccccc2O[C@H]2CCOC2)s1 ZINC000161027257 455524553 /nfs/dbraw/zinc/52/45/53/455524553.db2.gz MHYGJUJHBYXGNK-LBPRGKRZSA-N 0 2 339.438 3.025 20 70 EGIDLN O=C(N[C@@H](c1ccccc1)C1CC1)C1=NN(c2ccccc2)CC1=O ZINC000217567611 456033470 /nfs/dbraw/zinc/03/34/70/456033470.db2.gz WXMSKOSRADQJIV-SFHVURJKSA-N 0 2 333.391 3.459 20 70 EGIDLN CCCCc1cc(NS(=O)(=O)c2ccc(SC)cc2)[nH]n1 ZINC000159947111 455417546 /nfs/dbraw/zinc/41/75/46/455417546.db2.gz XUYLLRNKWZZTIZ-UHFFFAOYSA-N 0 2 325.459 3.275 20 70 EGIDLN CCCCn1ncc(NS(=O)(=O)c2cc(F)c(F)cc2F)c1C ZINC000160201963 307886307 /nfs/dbraw/zinc/88/63/07/307886307.db2.gz UGITZCANPHPHOZ-UHFFFAOYSA-N 0 2 347.362 3.210 20 70 EGIDLN COc1cc(CCC(=O)Nc2ccc3nn[nH]c3c2)ccc1Cl ZINC000160089324 455427414 /nfs/dbraw/zinc/42/74/14/455427414.db2.gz AIIIPILLVHVHDK-UHFFFAOYSA-N 0 2 330.775 3.191 20 70 EGIDLN CCc1c(NS(=O)(=O)c2ccc(C)c(F)c2)cnn1CC(C)C ZINC000160413078 546947012 /nfs/dbraw/zinc/94/70/12/546947012.db2.gz VLZBHQANJOEBGH-UHFFFAOYSA-N 0 2 339.436 3.350 20 70 EGIDLN O=C(NCC1(c2ccccc2)CC1)C1=NN(c2ccccc2)CC1=O ZINC000217836647 456033866 /nfs/dbraw/zinc/03/38/66/456033866.db2.gz AREPBIAYPYFGLL-UHFFFAOYSA-N 0 2 333.391 3.040 20 70 EGIDLN O=C(NCC1(c2ccccc2)CCC1)C1=NN(c2ccccc2)CC1=O ZINC000217827308 456033159 /nfs/dbraw/zinc/03/31/59/456033159.db2.gz OLBWGZWSMRSEDH-UHFFFAOYSA-N 0 2 347.418 3.430 20 70 EGIDLN CCc1nnc(NS(=O)(=O)c2ccc(C(C)(C)C)s2)s1 ZINC000160404360 455455356 /nfs/dbraw/zinc/45/53/56/455455356.db2.gz LCIIKZHNQAPCMC-UHFFFAOYSA-N 0 2 331.488 3.260 20 70 EGIDLN CCCCn1ncc(NS(=O)(=O)c2ccc(F)c(F)c2)c1C ZINC000160144551 455431803 /nfs/dbraw/zinc/43/18/03/455431803.db2.gz BZBULHOBTXYDSL-UHFFFAOYSA-N 0 2 329.372 3.071 20 70 EGIDLN CCCCn1ncc(NS(=O)(=O)c2cccc(C(=O)CC)c2)c1C ZINC000160202239 455437760 /nfs/dbraw/zinc/43/77/60/455437760.db2.gz LBQUTPCNRKEPHU-UHFFFAOYSA-N 0 2 349.456 3.385 20 70 EGIDLN Cc1ccc(S(=O)(=O)Nc2nnc(C(F)F)s2)cc1Cl ZINC000160475204 307890368 /nfs/dbraw/zinc/89/03/68/307890368.db2.gz FJXRSMRCXSHQFA-UHFFFAOYSA-N 0 2 339.776 3.238 20 70 EGIDLN Cc1ccccc1NC(=O)[C@H](C)ONC(=O)C(C)(C)c1ccccc1 ZINC000160829112 455502943 /nfs/dbraw/zinc/50/29/43/455502943.db2.gz NFQLENXDPWSDEI-HNNXBMFYSA-N 0 2 340.423 3.348 20 70 EGIDLN Cc1nn(C)c(NS(=O)(=O)c2ccc(C(C)(C)C)s2)c1C ZINC000160346569 225391949 /nfs/dbraw/zinc/39/19/49/225391949.db2.gz MZZQJENHJRJHLK-UHFFFAOYSA-N 0 2 327.475 3.197 20 70 EGIDLN COc1ccsc1S(=O)(=O)Nc1nc2ccccc2s1 ZINC000159476022 307874323 /nfs/dbraw/zinc/87/43/23/307874323.db2.gz LRGGLHQOQKSLHV-UHFFFAOYSA-N 0 2 326.424 3.167 20 70 EGIDLN CCCCc1cc(NS(=O)(=O)c2ccc(OC)c(Cl)c2)[nH]n1 ZINC000159946547 455417723 /nfs/dbraw/zinc/41/77/23/455417723.db2.gz NMVNVHCPOCIAJU-UHFFFAOYSA-N 0 2 343.836 3.215 20 70 EGIDLN CCCCc1cc(NS(=O)(=O)c2cc(OC)ccc2Cl)[nH]n1 ZINC000159952850 455418639 /nfs/dbraw/zinc/41/86/39/455418639.db2.gz VJNFBWKTBCJBBA-UHFFFAOYSA-N 0 2 343.836 3.215 20 70 EGIDLN O=S(=O)(Nc1nnc(C(F)F)s1)c1ccc2c(c1)CCCC2 ZINC000160477268 455463927 /nfs/dbraw/zinc/46/39/27/455463927.db2.gz JMEUHQREEQARIL-UHFFFAOYSA-N 0 2 345.396 3.155 20 70 EGIDLN Cc1ccc(C(=O)CCN2CC[NH+]([C@H](C)c3cccnc3)CC2)cc1 ZINC000159800725 225279415 /nfs/dbraw/zinc/27/94/15/225279415.db2.gz DBRDWZDQISTRLH-GOSISDBHSA-N 0 2 337.467 3.342 20 70 EGIDLN CN(CCOCc1ccccc1)C(=O)c1cc(F)cc(Cl)c1O ZINC000159483953 455379431 /nfs/dbraw/zinc/37/94/31/455379431.db2.gz MWOJUIYCHGKHDU-UHFFFAOYSA-N 0 2 337.778 3.474 20 70 EGIDLN CCCOc1cc(F)ccc1NS(=O)(=O)c1c(C)noc1C ZINC000161302606 455557689 /nfs/dbraw/zinc/55/76/89/455557689.db2.gz RTGZCJLPXQDWGA-UHFFFAOYSA-N 0 2 328.365 3.020 20 70 EGIDLN CCc1c(NS(=O)(=O)c2cccc(CC)c2)cnn1CC(C)C ZINC000160354621 546945510 /nfs/dbraw/zinc/94/55/10/546945510.db2.gz YIGBMHHAKBJXNH-UHFFFAOYSA-N 0 2 335.473 3.465 20 70 EGIDLN CCc1c(NS(=O)(=O)c2cccc(C(C)=O)c2)cnn1CC(C)C ZINC000160383643 546946652 /nfs/dbraw/zinc/94/66/52/546946652.db2.gz MIFHFDFSQZJKOX-UHFFFAOYSA-N 0 2 349.456 3.105 20 70 EGIDLN Cc1ccc(-c2n[nH]c(NC(=O)c3cc(-c4ccccc4)no3)n2)o1 ZINC000160181957 455434811 /nfs/dbraw/zinc/43/48/11/455434811.db2.gz IJPCASJNKHZWGU-UHFFFAOYSA-N 0 2 335.323 3.280 20 70 EGIDLN O=S(=O)(Cc1cccc(F)c1)Nc1nc(-c2ccco2)cs1 ZINC000160894548 455511064 /nfs/dbraw/zinc/51/10/64/455511064.db2.gz XTFZWLVQYXXRED-UHFFFAOYSA-N 0 2 338.385 3.484 20 70 EGIDLN O=C(Nc1nc2c(s1)CCCC2)C1=NN(c2ccccc2)CC1=O ZINC000217814244 304014839 /nfs/dbraw/zinc/01/48/39/304014839.db2.gz XIAZAYPTZLKKLH-UHFFFAOYSA-N 0 2 340.408 3.166 20 70 EGIDLN CCCCn1ncc(NS(=O)(=O)c2cc(F)ccc2F)c1C ZINC000160165485 455433889 /nfs/dbraw/zinc/43/38/89/455433889.db2.gz ZQHMLKSGLIZCHE-UHFFFAOYSA-N 0 2 329.372 3.071 20 70 EGIDLN CC(C)N(C(=O)[C@@H](C)ONC(=O)C(C)(C)c1ccccc1)C(C)C ZINC000160816481 455501744 /nfs/dbraw/zinc/50/17/44/455501744.db2.gz JOCLDNCLASWBEJ-OAHLLOKOSA-N 0 2 334.460 3.046 20 70 EGIDLN CC(C)c1ccc(S(=O)(=O)Nc2nnc(C(F)F)s2)cc1 ZINC000160460877 455461646 /nfs/dbraw/zinc/46/16/46/455461646.db2.gz SSCXZTPKJWNORZ-UHFFFAOYSA-N 0 2 333.385 3.400 20 70 EGIDLN C[C@@H](ONC(=O)C(C)(C)c1ccccc1)C(=O)Nc1ccccc1 ZINC000160826316 455502579 /nfs/dbraw/zinc/50/25/79/455502579.db2.gz QGKZWRLTMMMXJJ-CQSZACIVSA-N 0 2 326.396 3.039 20 70 EGIDLN CN(Cc1cc(Cl)cn1C)C(=O)c1cc(F)cc(Cl)c1O ZINC000160368862 455451820 /nfs/dbraw/zinc/45/18/20/455451820.db2.gz VLCDQTCRYFXSFX-UHFFFAOYSA-N 0 2 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