smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name c1nncn1-c1ccc(C[C@@H]2CCOc3ccccc3C2)cn1 ZINC000095496597 185374200 /nfs/dbraw/zinc/37/42/00/185374200.db2.gz MFMNRQVGDIUEAQ-AWEZNQCLSA-N 0 0 306.369 2.846 30 0 DFACRN Cc1ccc([C@H](NC(=O)CCC[NH+]2CCCCC2)C(=O)[O-])cc1 ZINC000095508145 185376000 /nfs/dbraw/zinc/37/60/00/185376000.db2.gz SHSIKLNJPVXGHV-KRWDZBQOSA-N 0 0 318.417 2.503 30 0 DFACRN Cc1cccc2[nH]c(CCC(=O)N3CCCC[C@@H]3CCO)nc21 ZINC000090164557 185284341 /nfs/dbraw/zinc/28/43/41/185284341.db2.gz GXECOTHWZBQOKB-CQSZACIVSA-N 0 0 315.417 2.567 30 0 DFACRN Cc1noc(C)c1C[S@@](=O)Cc1nc2ccccc2nc1C ZINC000084025441 192396149 /nfs/dbraw/zinc/39/61/49/192396149.db2.gz BBRRTEBXJKENCP-QFIPXVFZSA-N 0 0 315.398 2.992 30 0 DFACRN Cc1cccc2c1NC(=O)[C@H]2CC(=O)N1C[C@@H]2CC=CC[C@@H]2C1 ZINC000071763901 191027872 /nfs/dbraw/zinc/02/78/72/191027872.db2.gz XGYDYFDQPKNDDR-LZWOXQAQSA-N 0 0 310.397 2.845 30 0 DFACRN CCc1cc(NCCNc2cccnc2)n2nc(C)c(C)c2n1 ZINC000072425569 191159455 /nfs/dbraw/zinc/15/94/55/191159455.db2.gz MRIATDSHFRWAKG-UHFFFAOYSA-N 0 0 310.405 2.828 30 0 DFACRN CN1C(=O)[C@H]2CC[C@@H]1CN(C(=O)Nc1cccc3ccccc31)C2 ZINC000072433489 191164114 /nfs/dbraw/zinc/16/41/14/191164114.db2.gz WROPLOSJKBFWNJ-LSDHHAIUSA-N 0 0 323.396 2.924 30 0 DFACRN CCc1[nH]n(C)c2nnc(NC(=O)c3cc(C)sc3C)c1-2 ZINC000075139797 191429795 /nfs/dbraw/zinc/42/97/95/191429795.db2.gz YJHPMSXGEQOJGH-UHFFFAOYSA-N 0 0 303.391 2.789 30 0 DFACRN CCC(=O)Nc1nnc(CCOc2ccc(OC)cc2)s1 ZINC000095116474 193424173 /nfs/dbraw/zinc/42/41/73/193424173.db2.gz CYUSFXAUHTVPQV-UHFFFAOYSA-N 0 0 307.375 2.517 30 0 DFACRN OCc1cc(Br)cc(CO)c1OCC1CCC1 ZINC000095939914 193451874 /nfs/dbraw/zinc/45/18/74/193451874.db2.gz CEYYBRKQFUSGCC-UHFFFAOYSA-N 0 0 301.180 2.613 30 0 DFACRN COc1ccc(-c2c(NC(C)=O)nc3ccccn32)cc1OC ZINC000020309924 182205203 /nfs/dbraw/zinc/20/52/03/182205203.db2.gz PACBMYURAJJROT-UHFFFAOYSA-N 0 0 311.341 2.977 30 0 DFACRN Nn1c(SCCCc2ccccc2)nnc1-c1ccncc1 ZINC000020522075 182226212 /nfs/dbraw/zinc/22/62/12/182226212.db2.gz UBNRGVNXYNKTMS-UHFFFAOYSA-N 0 0 311.414 2.779 30 0 DFACRN O=C(/C=C/c1cccc(-c2ccccc2)c1)NC[C@@H]1COCCO1 ZINC000055847654 183998530 /nfs/dbraw/zinc/99/85/30/183998530.db2.gz BDFNSGQMUKVBMR-JBVUFVISSA-N 0 0 323.392 2.898 30 0 DFACRN C[C@]1(c2ccccn2)NC(=O)N(C/C=C/c2ccccc2)C1=O ZINC000060379283 184147693 /nfs/dbraw/zinc/14/76/93/184147693.db2.gz BDQDAZUAZWFSPM-RUJXFNLJSA-N 0 0 307.353 2.562 30 0 DFACRN Cc1nc(C(=O)OCCc2c[nH]nc2C(F)(F)F)cs1 ZINC000065653514 184375755 /nfs/dbraw/zinc/37/57/55/184375755.db2.gz CDHLSBAZSBVELW-UHFFFAOYSA-N 0 0 305.281 2.593 30 0 DFACRN Cc1nc(C)c(CCNC(=O)c2cc(-c3ccco3)on2)s1 ZINC000078713326 426182724 /nfs/dbraw/zinc/18/27/24/426182724.db2.gz SXSDCXOOZFZLAV-UHFFFAOYSA-N 0 0 317.370 2.980 30 0 DFACRN CC(C)C[C@@H](C)OCCC(=O)Nc1ccc2nc[nH]c(=O)c2c1 ZINC000087209556 426267783 /nfs/dbraw/zinc/26/77/83/426267783.db2.gz NYKADNCBMPGQSR-GFCCVEGCSA-N 0 0 317.389 2.703 30 0 DFACRN CCCOCC(=O)N[C@H]1c2ccccc2CC[C@H]1n1ccnc1 ZINC000087258786 426268814 /nfs/dbraw/zinc/26/88/14/426268814.db2.gz GBMMDGMOYYOZQU-AEFFLSMTSA-N 0 0 313.401 2.655 30 0 DFACRN O=C([O-])[C@@H](c1ccsc1)[NH+]1CCC(Oc2cccnc2)CC1 ZINC000095378584 426369212 /nfs/dbraw/zinc/36/92/12/426369212.db2.gz VWXRLFQHRMMJAO-OAHLLOKOSA-N 0 0 318.398 2.812 30 0 DFACRN C[C@H](C[C@H](O)c1ccccc1)Nc1nnnn1-c1ccccc1 ZINC000095972170 426380374 /nfs/dbraw/zinc/38/03/74/426380374.db2.gz LKDZNOAFBADWAD-CJNGLKHVSA-N 0 0 309.373 2.586 30 0 DFACRN Cc1ccc(NC(=O)NCc2ccccc2-n2ccnc2)nc1 ZINC000097107616 426449366 /nfs/dbraw/zinc/44/93/66/426449366.db2.gz GIRQJPIYSMYURQ-UHFFFAOYSA-N 0 0 307.357 2.897 30 0 DFACRN O=C(NCc1nccs1)C1(c2ccc(F)cc2)CCOCC1 ZINC000223744303 426589501 /nfs/dbraw/zinc/58/95/01/426589501.db2.gz QOVCFFWBUQSBAG-UHFFFAOYSA-N 0 0 320.389 2.647 30 0 DFACRN COc1ccc(C(=O)Nc2ccc(N(C)C)c(N)c2)cc1OC ZINC000226268460 426617855 /nfs/dbraw/zinc/61/78/55/426617855.db2.gz RYSTUVOGEZFILY-UHFFFAOYSA-N 0 0 315.373 2.604 30 0 DFACRN CN1C[C@@]2(CCN(c3ccnc4cc(Cl)ccc43)C2)OC1=O ZINC000072411890 277201310 /nfs/dbraw/zinc/20/13/10/277201310.db2.gz HDYRDXPWIHHGSP-MRXNPFEDSA-N 0 0 317.776 2.919 30 0 DFACRN COc1cccc2c1OC[C@@H](Cc1ccc3nc[nH]c(=O)c3c1)C2 ZINC000095498423 185374434 /nfs/dbraw/zinc/37/44/34/185374434.db2.gz ORKQNRKVEUBSAH-ZDUSSCGKSA-N 0 0 322.364 2.726 30 0 DFACRN Nc1ccc2c(n1)NC(=O)C[C@H]2c1c[nH]c(CC2CCCC2)n1 ZINC000095512053 185376377 /nfs/dbraw/zinc/37/63/77/185376377.db2.gz FNHWAEJZUIQZIY-GFCCVEGCSA-N 0 0 311.389 2.594 30 0 DFACRN OCCCOc1ccc(-c2ccc(OCCCO)cc2)cc1 ZINC000090443386 185296881 /nfs/dbraw/zinc/29/68/81/185296881.db2.gz SSCPPHAABIGYSY-UHFFFAOYSA-N 0 0 302.370 2.876 30 0 DFACRN CC(C)CCN1C[C@]2(CCCN(Cc3c[nH]cn3)C2)CCC1=O ZINC000082096589 192354898 /nfs/dbraw/zinc/35/48/98/192354898.db2.gz BRCXEXOZXNXNID-GOSISDBHSA-N 0 0 318.465 2.660 30 0 DFACRN Cc1nn(CCO)c(C)c1CNc1nc2cc(Cl)ccc2o1 ZINC000095445179 185367309 /nfs/dbraw/zinc/36/73/09/185367309.db2.gz PHENAHHNVVWMMS-UHFFFAOYSA-N 0 0 320.780 2.899 30 0 DFACRN COc1ccc(C)cc1NC(=O)CNc1ccc2cc[nH]c2n1 ZINC000072161812 191062815 /nfs/dbraw/zinc/06/28/15/191062815.db2.gz APNRRYNZOYRBPE-UHFFFAOYSA-N 0 0 310.357 2.931 30 0 DFACRN CCCCSc1ccccc1C(=O)NCc1nnc(N)s1 ZINC000020202412 182197366 /nfs/dbraw/zinc/19/73/66/182197366.db2.gz WSQHJLZNAOIRSK-UHFFFAOYSA-N 0 0 322.459 2.943 30 0 DFACRN COc1ccc(C(=O)Nc2ccc(OC)c(OC)c2)cc1N ZINC000032187129 182637444 /nfs/dbraw/zinc/63/74/44/182637444.db2.gz JPAFAVKPYDUTGT-UHFFFAOYSA-N 0 0 302.330 2.547 30 0 DFACRN NC(=O)c1ccc(NC(=O)c2cc(-c3ccc(F)cc3)[nH]n2)cc1 ZINC000057412752 184037410 /nfs/dbraw/zinc/03/74/10/184037410.db2.gz IXKDTWPMEJMMAZ-UHFFFAOYSA-N 0 0 324.315 2.567 30 0 DFACRN O=C(Cn1ccnc1)Nc1ccc(-n2ncc3ccccc32)cc1 ZINC000095987043 542557337 /nfs/dbraw/zinc/55/73/37/542557337.db2.gz ZJUHXKVWCBEXII-UHFFFAOYSA-N 0 0 317.352 2.861 30 0 DFACRN Cc1ccc(/C=C\CC(=O)N[C@H](Cc2ccccc2)C(N)=O)cc1 ZINC000221842858 542882839 /nfs/dbraw/zinc/88/28/39/542882839.db2.gz RIULGLNKQHJNPH-GNJLHFKMSA-N 0 0 322.408 2.611 30 0 DFACRN C[C@H](c1cccnc1)N(C)C(=O)Cn1ccc(=O)c2ccccc21 ZINC000071497833 425987168 /nfs/dbraw/zinc/98/71/68/425987168.db2.gz XOGKFARWXHDMDC-CQSZACIVSA-N 0 0 321.380 2.616 30 0 DFACRN Cc1nccn1C[C@@H](C)CNC(=O)N1CCS[C@@H](C(C)C)C1 ZINC000073950060 426035365 /nfs/dbraw/zinc/03/53/65/426035365.db2.gz OKLMIQGKVNWKKV-DZGCQCFKSA-N 0 0 324.494 2.611 30 0 DFACRN COC(=O)CNC(=O)CCCc1cc(Cl)sc1Cl ZINC000086969434 426261032 /nfs/dbraw/zinc/26/10/32/426261032.db2.gz GIUIEPVQFMZTTD-UHFFFAOYSA-N 0 0 310.202 2.667 30 0 DFACRN CN(C[C@@H]1Cc2ccccc2O1)c1nccc(-c2cccnc2)n1 ZINC000096166158 426402939 /nfs/dbraw/zinc/40/29/39/426402939.db2.gz JADIAUXYAQOMDE-INIZCTEOSA-N 0 0 318.380 2.979 30 0 DFACRN FC(F)(F)[C@@H](Cc1ccncc1)Nc1ccc2[nH]nnc2c1 ZINC000097038141 426441234 /nfs/dbraw/zinc/44/12/34/426441234.db2.gz MHTNJJMEAKOVEF-CYBMUJFWSA-N 0 0 307.279 2.938 30 0 DFACRN CN(C[C@@H](O)c1ccc(F)cc1)C(=O)c1ccncc1Cl ZINC000087554590 185228081 /nfs/dbraw/zinc/22/80/81/185228081.db2.gz FHKHKNYARTXGFZ-CQSZACIVSA-N 0 0 308.740 2.680 30 0 DFACRN O=C(NC[C@H]1CCCO1)C1(c2ccc(Cl)cc2)CCOCC1 ZINC000057179342 190686511 /nfs/dbraw/zinc/68/65/11/190686511.db2.gz FCNYHZSXFPJHKS-OAHLLOKOSA-N 0 0 323.820 2.683 30 0 DFACRN CCOC(=O)c1cc(-n2cnnc2)ccc1N1CCC(C)CC1 ZINC000226277552 201772268 /nfs/dbraw/zinc/77/22/68/201772268.db2.gz WNUMETFAPPMZFM-UHFFFAOYSA-N 0 0 314.389 2.680 30 0 DFACRN Cc1nc(-c2ccsc2)ccc1C(=O)NC1=NCCS1 ZINC000071185803 190939366 /nfs/dbraw/zinc/93/93/66/190939366.db2.gz OJOOJDVUZSAYOB-UHFFFAOYSA-N 0 0 303.412 2.951 30 0 DFACRN CCCCNC(=O)N1CCN(C/C=C\c2ccccc2)CC1 ZINC000070004976 398591545 /nfs/dbraw/zinc/59/15/45/398591545.db2.gz KHWBIYWUKRVELN-YFHOEESVSA-N 0 0 301.434 2.827 30 0 DFACRN Cc1ccc2nc(CN3CC[C@@]4(CCCO4)CCC3=O)cn2c1 ZINC000071751357 191022422 /nfs/dbraw/zinc/02/24/22/191022422.db2.gz NCJOBGXISUEWMX-GOSISDBHSA-N 0 0 313.401 2.704 30 0 DFACRN Cc1cccc([C@@H](C(=O)N2CC(c3ccncc3)C2)N(C)C)c1 ZINC000072165367 191065649 /nfs/dbraw/zinc/06/56/49/191065649.db2.gz HHTGBMHXDAZDMT-SFHVURJKSA-N 0 0 309.413 2.619 30 0 DFACRN Cc1cc2n(n1)CCN(Cc1ccc(CCC(C)(C)O)cc1)C2 ZINC000072411475 191153774 /nfs/dbraw/zinc/15/37/74/191153774.db2.gz FHGNIQCFCCANNT-UHFFFAOYSA-N 0 0 313.445 2.911 30 0 DFACRN Cn1nc(-c2ccncc2)cc1NC(=O)c1ccc2[nH]cnc2c1 ZINC000076089125 191575648 /nfs/dbraw/zinc/57/56/48/191575648.db2.gz VLGWXLADWIHILH-UHFFFAOYSA-N 0 0 318.340 2.611 30 0 DFACRN C[C@@H](C[C@@H](O)c1ccccc1)Nc1nnnn1-c1ccccc1 ZINC000095972171 193467788 /nfs/dbraw/zinc/46/77/88/193467788.db2.gz LKDZNOAFBADWAD-XJKSGUPXSA-N 0 0 309.373 2.586 30 0 DFACRN C[C@@H](C(N)=O)n1cc(-c2cc(F)cc(C(F)(F)F)c2)cn1 ZINC000096135735 193548345 /nfs/dbraw/zinc/54/83/45/193548345.db2.gz FDDLISNDRXEABL-ZETCQYMHSA-N 0 0 301.243 2.754 30 0 DFACRN CC(C)NC(=O)c1ccc(-c2nc3cc(N)ccc3n2C)cc1 ZINC000058863723 184130458 /nfs/dbraw/zinc/13/04/58/184130458.db2.gz JJTLDBXQAHNUEQ-UHFFFAOYSA-N 0 0 308.385 2.961 30 0 DFACRN CCc1nnc2c(NC(=O)c3cc(F)cc(F)c3)cccn12 ZINC000065228223 184315439 /nfs/dbraw/zinc/31/54/39/184315439.db2.gz ISKMSBCVSTUFJL-UHFFFAOYSA-N 0 0 302.284 2.822 30 0 DFACRN CC(C)CO[C@@H]1CCN(C(=O)Nc2cnc(C3CC3)nc2)C1 ZINC000095413300 542556463 /nfs/dbraw/zinc/55/64/63/542556463.db2.gz SBAVJKSMYOWGPL-CQSZACIVSA-N 0 0 304.394 2.633 30 0 DFACRN CCCCN(Cc1ccccc1F)C(=O)c1ccc(=O)[nH]c1 ZINC000055035962 425891709 /nfs/dbraw/zinc/89/17/09/425891709.db2.gz JSGRJSKJQSNXHU-UHFFFAOYSA-N 0 0 302.349 2.957 30 0 DFACRN COc1ccc(OC)c(NC(=O)c2ccc(OC)c(N)c2)c1 ZINC000032187127 425838156 /nfs/dbraw/zinc/83/81/56/425838156.db2.gz QNWDLJRZCDZCTB-UHFFFAOYSA-N 0 0 302.330 2.547 30 0 DFACRN COc1ccccc1[C@@H]1C[C@H]1NC(=O)N[C@@H]1COc2ccccc21 ZINC000069817927 425959710 /nfs/dbraw/zinc/95/97/10/425959710.db2.gz YXFZAPHUJYLQEW-ARFHVFGLSA-N 0 0 324.380 2.984 30 0 DFACRN CC(C)C[C@H](C(=O)N[C@@H](C)c1ccccn1)N1CCCCC1=O ZINC000086999141 426261951 /nfs/dbraw/zinc/26/19/51/426261951.db2.gz YBLCBGMUBYXCLF-GOEBONIOSA-N 0 0 317.433 2.686 30 0 DFACRN CC1(C)Oc2ccc(Nc3nc(Cl)ncc3F)nc2NC1=O ZINC000095830584 426374405 /nfs/dbraw/zinc/37/44/05/426374405.db2.gz IBQYILNHUAYCHB-UHFFFAOYSA-N 0 0 323.715 2.517 30 0 DFACRN COc1cccc(CS(=O)(=O)Nc2ccc(Cl)cn2)c1 ZINC000097140239 426452727 /nfs/dbraw/zinc/45/27/27/426452727.db2.gz UMDZAOPSNHJHBE-UHFFFAOYSA-N 0 0 312.778 2.686 30 0 DFACRN Cc1nnc(NC(=O)N2CCc3c([nH]c4ccccc43)C2)s1 ZINC000055385717 279227942 /nfs/dbraw/zinc/22/79/42/279227942.db2.gz APTBCYRHDMYCAU-UHFFFAOYSA-N 0 0 313.386 2.918 30 0 DFACRN COc1ccccc1-c1nc(CN2CCN(C)C2=O)c(C)o1 ZINC000095519031 185376646 /nfs/dbraw/zinc/37/66/46/185376646.db2.gz LIOJBXDORNACEN-UHFFFAOYSA-N 0 0 301.346 2.526 30 0 DFACRN C[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)N(C)c1nccs1 ZINC000079049867 185149174 /nfs/dbraw/zinc/14/91/74/185149174.db2.gz CIKDBBWTLCLDFT-VIFPVBQESA-N 0 0 323.805 2.578 30 0 DFACRN COCCOc1cc(-c2nc(-c3cccs3)no2)ccn1 ZINC000095464239 185371556 /nfs/dbraw/zinc/37/15/56/185371556.db2.gz JZVHILCWWDVCBF-UHFFFAOYSA-N 0 0 303.343 2.885 30 0 DFACRN O=C(NCc1csc2c1CCCC2)c1cnn2cc[nH]c12 ZINC000071750847 191022720 /nfs/dbraw/zinc/02/27/20/191022720.db2.gz AZKMRTWSQNEUMM-UHFFFAOYSA-N 0 0 300.387 2.533 30 0 DFACRN CCCc1nc(C(=O)NCc2cnn3ccccc23)cs1 ZINC000072139165 191048254 /nfs/dbraw/zinc/04/82/54/191048254.db2.gz PAULHDZQZKSXRZ-UHFFFAOYSA-N 0 0 300.387 2.673 30 0 DFACRN COc1c(F)cc(-c2cc(NCCO)nc3[nH]ccc32)cc1F ZINC000072147976 191054233 /nfs/dbraw/zinc/05/42/33/191054233.db2.gz ICNGHYXWOUTWDR-UHFFFAOYSA-N 0 0 319.311 2.921 30 0 DFACRN O=C(NCc1ccc2c(c1)CCCO2)c1cccc2ccnn21 ZINC000072152448 191058026 /nfs/dbraw/zinc/05/80/26/191058026.db2.gz AZERRNRWAFBYIN-UHFFFAOYSA-N 0 0 307.353 2.589 30 0 DFACRN C[C@@H](C[C@H](O)c1ccccc1)Nc1nnnn1-c1ccccc1 ZINC000095972169 193467824 /nfs/dbraw/zinc/46/78/24/193467824.db2.gz LKDZNOAFBADWAD-BBRMVZONSA-N 0 0 309.373 2.586 30 0 DFACRN CC(C)(C)c1ccc(C(=O)NCCCc2nnc(N)s2)cc1 ZINC000020201538 182196982 /nfs/dbraw/zinc/19/69/82/182196982.db2.gz ILZYOIHNZSGOOI-UHFFFAOYSA-N 0 0 318.446 2.780 30 0 DFACRN CC(C)(C)OC(=O)NCCc1csc(Br)n1 ZINC000098096570 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