smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN(c1ccncn1)C1CC2(C1)CCN(C(=O)CCCn1ccnc1)C2 ZINC000257246097 810831734 /nfs/dbraw/zinc/83/17/34/810831734.db2.gz ISMNTLJTGLWDJY-UHFFFAOYSA-N 0 0 354.458 1.971 40 0 FDABRN Cc1nc2cc(CCC(=O)N[C@@H]3CC[C@@H](N4CCOCC4)[C@@H]3O)ccc2[nH]1 ZINC000257245629 810831829 /nfs/dbraw/zinc/83/18/29/810831829.db2.gz IQJMAWUZNVJCCG-YVWKXTFCSA-N 0 0 372.469 1.144 40 0 FDABRN COc1ccc(CCNC(=O)CNS(=O)(=O)c2ccc(C)cc2)cc1 ZINC000243559287 178351512 /nfs/dbraw/zinc/35/15/12/178351512.db2.gz OLARDHWTPXWSGK-UHFFFAOYSA-N 0 0 362.451 1.641 40 0 FDABRN O=C(NC1CC1)[C@H]1C[C@@H](O)[C@H](O)[C@@H]2N=C(Nc3ccc(F)cc3)S[C@@H]21 ZINC000012604183 291043962 /nfs/dbraw/zinc/04/39/62/291043962.db2.gz NXNBBSVSSJTYBW-AIEDFZFUSA-N 0 0 365.430 1.098 40 0 biogenic,in-vitro FDABRN CCOC(=O)[C@H]1C(=O)C[C@](C)(O)[C@@H](C(=O)OCC)[C@@H]1c1ccc(O)cc1 ZINC000001469159 204009906 /nfs/dbraw/zinc/00/99/06/204009906.db2.gz DBLPGZGDTKTZTB-OLMMMNRUSA-N 0 0 364.394 1.558 40 0 FDABRN Cc1ccc(C(CO)(CO)OC(CO)(CO)c2ccc(C)c(C)c2)cc1C ZINC000001686603 204017168 /nfs/dbraw/zinc/01/71/68/204017168.db2.gz KVXQEIKRYOOWDA-UHFFFAOYSA-N 0 0 374.477 1.997 40 0 FDABRN C[C@@H](NS(=O)(=O)c1cccc(Cl)c1)C(=O)N1C[C@H](C)O[C@@H](C)C1 ZINC000004748745 204162104 /nfs/dbraw/zinc/16/21/04/204162104.db2.gz XWQVDFNFNSKQER-SDDRHHMPSA-N 0 0 360.863 1.643 40 0 FDABRN CC(=O)N[C@@H]1[C@@H](Oc2ccc(Cl)cc2)O[C@@H]2COC(C)(C)O[C@@H]2[C@H]1O ZINC000004275849 204129787 /nfs/dbraw/zinc/12/97/87/204129787.db2.gz ZWTDRTNLJKBYAO-YXMSTPNBSA-N 0 0 371.817 1.461 40 0 FDABRN COC(=O)c1ccc(NC(=O)CCN2C(=O)[C@H]3[C@H]4C=C[C@H](C4)[C@@H]3C2=O)cc1 ZINC000004553379 204146056 /nfs/dbraw/zinc/14/60/56/204146056.db2.gz GUSQRVIGTKPWEJ-RMHZUWNSSA-N 0 0 368.389 1.609 40 0 FDABRN CC(=O)N[C@H]1[C@@H](Oc2ccccc2C)O[C@H]2COC(C)(C)O[C@@H]2[C@H]1O ZINC000004559877 204146858 /nfs/dbraw/zinc/14/68/58/204146858.db2.gz KCCLQUODNNILEX-QEOTZNIISA-N 0 0 351.399 1.116 40 0 FDABRN OC[C@@H]1O[C@H](Oc2ccc3cc(Br)ccc3c2)[C@H](O)[C@@H]1O ZINC000005492495 204211663 /nfs/dbraw/zinc/21/16/63/204211663.db2.gz ZKWSVFAALQBHRF-YJNKXOJESA-N 0 0 355.184 1.420 40 0 FDABRN CCCCC[C@@H]1[C@H](C(=O)OCC)C(=O)NC1(C(=O)OCC)C(=O)OCC ZINC000004897390 204172574 /nfs/dbraw/zinc/17/25/74/204172574.db2.gz DLUUCPGURIULFB-OLZOCXBDSA-N 0 0 371.430 1.357 40 0 FDABRN CCOc1cc([C@H]2c3c(=O)[nH][nH]c3C[C@](C)(O)[C@@H]2C(=O)OC)ccc1O ZINC000004908617 204173939 /nfs/dbraw/zinc/17/39/39/204173939.db2.gz BZSJGXXUXHBPLL-YEWWUXTCSA-N 0 0 362.382 1.448 40 0 FDABRN CC(=O)O[C@@H]1[C@@H](C)O[C@@H](n2cnc3c2nc[nH]c3=S)[C@H]1OC(C)=O ZINC000004945786 204179317 /nfs/dbraw/zinc/17/93/17/204179317.db2.gz JVVABCXIZWKNFX-FUTROLMKSA-N 0 0 352.372 1.270 40 0 FDABRN CCOC(=O)[C@@H]1CS[C@H](CC(=O)Nc2ccc(OC)cc2)C(=O)N1 ZINC000005796519 204226322 /nfs/dbraw/zinc/22/63/22/204226322.db2.gz VKJDNSLDKFXSPG-QWHCGFSZSA-N 0 0 352.412 1.187 40 0 FDABRN CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(O)cccc3nc2-1 ZINC000005924106 204231201 /nfs/dbraw/zinc/23/12/01/204231201.db2.gz LCZZWLIDINBPRC-FQEVSTJZSA-N 0 0 364.357 1.785 40 0 FDABRN CC(=O)c1ccc(-n2nnnc2SCC(=O)NCc2ccco2)cc1 ZINC000035312312 204238571 /nfs/dbraw/zinc/23/85/71/204238571.db2.gz FKDHLIXWZMBRON-UHFFFAOYSA-N 0 0 357.395 1.866 40 0 FDABRN Cc1sc(C(=O)Nc2ccccn2)cc1S(=O)(=O)N1CCOCC1 ZINC000006679785 204260877 /nfs/dbraw/zinc/26/08/77/204260877.db2.gz BIBFAOCRJBIQPF-UHFFFAOYSA-N 0 0 367.452 1.725 40 0 FDABRN CNC(=O)c1cc(S(=O)(=O)NCc2ccccc2OC)ccc1OC ZINC000010008794 204388245 /nfs/dbraw/zinc/38/82/45/204388245.db2.gz NMLONDYHJWKNKN-UHFFFAOYSA-N 0 0 364.423 1.542 40 0 FDABRN O=C(Cc1ccc(-n2cnnn2)cc1)N1CCC(O)(c2ccccn2)CC1 ZINC000012117444 204432698 /nfs/dbraw/zinc/43/26/98/204432698.db2.gz SQRVXTZSVYHJOQ-UHFFFAOYSA-N 0 0 364.409 1.110 40 0 FDABRN Cc1ncc(CN2CCC(c3nnsc3S(C)(=O)=O)CC2)cn1 ZINC000012121355 204433824 /nfs/dbraw/zinc/43/38/24/204433824.db2.gz BRAMVHCZWXIWIW-UHFFFAOYSA-N 0 0 353.473 1.420 40 0 FDABRN O=C(Cn1nc2c3ccccc3nc(C3CC3)n2c1=O)N1CCCCC1 ZINC000012184406 204437793 /nfs/dbraw/zinc/43/77/93/204437793.db2.gz QWEDWJQZBJSYJG-UHFFFAOYSA-N 0 0 351.410 1.934 40 0 FDABRN Cn1cc(Cl)c(C(=O)N2CCc3nc4sccc4c(=O)n3CC2)n1 ZINC000013265460 204525881 /nfs/dbraw/zinc/52/58/81/204525881.db2.gz UCQKBHDJGVCYDA-UHFFFAOYSA-N 0 0 363.830 1.543 40 0 FDABRN Cc1ccc(-c2nc(C3CCN(C(=O)[C@H]4CCC(=O)N4)CC3)no2)cn1 ZINC000019215040 204670931 /nfs/dbraw/zinc/67/09/31/204670931.db2.gz WZIHQZYNLSBXAQ-CQSZACIVSA-N 0 0 355.398 1.425 40 0 FDABRN C[C@H](NC(=O)CC1CCN(S(C)(=O)=O)CC1)c1nc2ccccc2[nH]1 ZINC000019748810 204705815 /nfs/dbraw/zinc/70/58/15/204705815.db2.gz BHHVJFIMLOBRKN-LBPRGKRZSA-N 0 0 364.471 1.802 40 0 FDABRN Cc1nn(C)c(C)c1CCNS(=O)(=O)c1ccc2c(c1)CC(=O)N2C ZINC000019715519 204703039 /nfs/dbraw/zinc/70/30/39/204703039.db2.gz LTSLFZGRWSLWIZ-UHFFFAOYSA-N 0 0 362.455 1.077 40 0 FDABRN COCCN(C(=O)c1ccc2c(c1)ncn2C)C1CCN(C(C)=O)CC1 ZINC000019718638 204704969 /nfs/dbraw/zinc/70/49/69/204704969.db2.gz PORHVQBWJSRWDF-UHFFFAOYSA-N 0 0 358.442 1.673 40 0 FDABRN Cc1cccc(CNC(=O)Cn2cccc(C(=O)NCC3CC3)c2=O)n1 ZINC000019750748 204706362 /nfs/dbraw/zinc/70/63/62/204706362.db2.gz HGXNAAQFRGGMLS-UHFFFAOYSA-N 0 0 354.410 1.008 40 0 FDABRN COc1cc(C(N)=O)c(N(Cc2ccccc2)S(C)(=O)=O)cc1OC ZINC000022253199 204774077 /nfs/dbraw/zinc/77/40/77/204774077.db2.gz OYDOISZDTLBEFF-UHFFFAOYSA-N 0 0 364.423 1.769 40 0 FDABRN COC(=O)[C@H](C)N(C(=O)Cc1ccc(Cl)cc1)[C@H]1CCS(=O)(=O)C1 ZINC000032641349 204932592 /nfs/dbraw/zinc/93/25/92/204932592.db2.gz DDXOLTLYXSKTTC-FZMZJTMJSA-N 0 0 373.858 1.460 40 0 FDABRN O=C(Cn1cccc2c(=O)n(Cc3ccccn3)c(=O)nc1-2)c1ccccc1 ZINC000032615410 204932997 /nfs/dbraw/zinc/93/29/97/204932997.db2.gz XAVVYQYEQJEPBV-UHFFFAOYSA-N 0 0 372.384 1.836 40 0 FDABRN O=C([O-])c1ccc(C[NH2+][C@@H]2CO[C@H](CNC(=O)c3ccccc3)[C@H]2O)cc1 ZINC000077264335 205038077 /nfs/dbraw/zinc/03/80/77/205038077.db2.gz KPGOLUCKWXKVAW-KURKYZTESA-N 0 0 370.405 1.033 40 0 biogenic,in-vitro FDABRN CCOC(=O)c1ccc(NC(=O)C[C@@H]2Cn3nc(C)nc3NC2=O)cc1 ZINC000040386807 205067866 /nfs/dbraw/zinc/06/78/66/205067866.db2.gz DWZNUPXFTRNFII-GFCCVEGCSA-N 0 0 357.370 1.360 40 0 FDABRN Cc1nnc(SCC(=O)N2c3ccccc3C(=O)N(C)CC2=O)s1 ZINC000040385986 205068010 /nfs/dbraw/zinc/06/80/10/205068010.db2.gz WSWDFAIIXHBQSG-UHFFFAOYSA-N 0 0 362.436 1.584 40 0 FDABRN COc1ccccc1-c1c2c(ccn(CCCO)c2=O)nc2nc(C)nn21 ZINC000040398445 205068722 /nfs/dbraw/zinc/06/87/22/205068722.db2.gz ZNSSAACYUWIHNV-UHFFFAOYSA-N 0 0 365.393 1.806 40 0 FDABRN COC(=O)[C@H](C)NC(=O)[C@@H]1CCCCN1S(=O)(=O)c1ccc(F)cc1 ZINC000041058340 205087139 /nfs/dbraw/zinc/08/71/39/205087139.db2.gz OXOYRJMYMCUJTE-FZMZJTMJSA-N 0 0 372.418 1.047 40 0 FDABRN COC[C@H](C)NC(=O)CN1CC[C@]2(CC(=O)c3ccccc3O2)CCC1=O ZINC000072327570 205509603 /nfs/dbraw/zinc/50/96/03/205509603.db2.gz OUNXNQBBJZOYNT-XOBRGWDASA-N 0 0 374.437 1.554 40 0 FDABRN Cc1nccn1-c1cccc([C@@H]2CCCN(C(=O)CN3CCOCC3)C2)n1 ZINC000072378978 205523811 /nfs/dbraw/zinc/52/38/11/205523811.db2.gz DQZYXKCATAJSQU-QGZVFWFLSA-N 0 0 369.469 1.614 40 0 FDABRN CCN1C[C@]2(CC1=O)CN(Cc1ccccn1)CCN(C(=O)C(C)C)C2 ZINC000096036179 205804469 /nfs/dbraw/zinc/80/44/69/205804469.db2.gz KZTMENKLUMTJFE-FQEVSTJZSA-N 0 0 358.486 1.620 40 0 FDABRN O=C(c1cnccn1)N1CC[C@]2(C1)CCCN(C(=O)c1cnccn1)C2 ZINC000096047088 205809994 /nfs/dbraw/zinc/80/99/94/205809994.db2.gz HEGPXTWYJXQTQK-GOSISDBHSA-N 0 0 352.398 1.035 40 0 FDABRN CCOC(=O)[C@@]12CN(C(C)=O)C[C@@H]1CN(C(=O)c1ccccn1)CCC2 ZINC000096056016 205811855 /nfs/dbraw/zinc/81/18/55/205811855.db2.gz OHZFFFJMWXLISJ-KXBFYZLASA-N 0 0 359.426 1.345 40 0 FDABRN O=C(CCO)N1CC[C@@]2(c3ccccc3)CN(c3ncccn3)C[C@H]2C1 ZINC000096083340 205819731 /nfs/dbraw/zinc/81/97/31/205819731.db2.gz ULQKCPKWJRQHGG-XLIONFOSSA-N 0 0 352.438 1.466 40 0 FDABRN O=C(Cc1ccccn1)N1CC[C@]2(C[C@@H](Oc3ncccc3F)CO2)C1 ZINC000096107859 205823671 /nfs/dbraw/zinc/82/36/71/205823671.db2.gz IQRRIOIGIIDDDI-BEFAXECRSA-N 0 0 357.385 1.997 40 0 FDABRN C[C@@H]1c2ncc(COc3cccnc3)n2CCN1S(=O)(=O)N(C)C ZINC000096109850 205825537 /nfs/dbraw/zinc/82/55/37/205825537.db2.gz BLFAJQNNOIWVRH-GFCCVEGCSA-N 0 0 351.432 1.040 40 0 FDABRN O=C([C@H]1Cn2ccnc2C2(CCN(C(=O)C3CCC3)CC2)O1)N1CCCC1 ZINC000096144864 205833312 /nfs/dbraw/zinc/83/33/12/205833312.db2.gz IIDLPEQCQYXMCM-MRXNPFEDSA-N 0 0 372.469 1.522 40 0 FDABRN O=C(N1CCCC1)N1CCC2(CC1)CN(Cc1cccnc1)C(=O)CO2 ZINC000096159098 205841175 /nfs/dbraw/zinc/84/11/75/205841175.db2.gz JOELJNZUFJNRIJ-UHFFFAOYSA-N 0 0 358.442 1.491 40 0 FDABRN Cc1cc(C(=O)N2CCC3(CC2)NC(=O)C[C@H]3c2cnn(C)c2)c(C)o1 ZINC000096199807 205849311 /nfs/dbraw/zinc/84/93/11/205849311.db2.gz LOQBLUXATKDZCF-INIZCTEOSA-N 0 0 356.426 1.908 40 0 FDABRN Cc1ccccc1S(=O)(=O)N1CC[C@@]2(C[C@H](Nc3ncccn3)CO2)C1 ZINC000096219369 205855874 /nfs/dbraw/zinc/85/58/74/205855874.db2.gz JPQHSHSMVWSEBF-MAUKXSAKSA-N 0 0 374.466 1.819 40 0 FDABRN CC(C)CNc1nc2c(cc1C(=O)N(C)C)CCN(S(C)(=O)=O)CC2 ZINC000096260521 205868834 /nfs/dbraw/zinc/86/88/34/205868834.db2.gz QUQPWOQGWQGKEM-UHFFFAOYSA-N 0 0 368.503 1.212 40 0 FDABRN CC(C)(C)OC(=O)N1[C@@H](C(=O)OCc2ccccc2)COS1(=O)=O ZINC000098091302 205935276 /nfs/dbraw/zinc/93/52/76/205935276.db2.gz VUNBZHYPHYZUEV-GFCCVEGCSA-N 0 0 357.384 1.611 40 0 FDABRN C[C@@H]1CCCN1C(=O)c1ncn2c1CN(C)S(=O)(=O)c1ccccc1-2 ZINC000105134226 206005949 /nfs/dbraw/zinc/00/59/49/206005949.db2.gz YUSMKLZNPNPDHV-GFCCVEGCSA-N 0 0 360.439 1.631 40 0 FDABRN O=C(C1CCOCC1)N1CCC2(CC(=O)N(Cc3cccnc3)C2)CC1 ZINC000108530606 206034631 /nfs/dbraw/zinc/03/46/31/206034631.db2.gz LCDNFODGCKLSSJ-UHFFFAOYSA-N 0 0 357.454 1.849 40 0 FDABRN CCOC(=O)CN1c2ccc(Br)cc2C2(OCCCO2)C1=O ZINC000000844124 206135854 /nfs/dbraw/zinc/13/58/54/206135854.db2.gz DKFZDXXUXMQHKW-UHFFFAOYSA-N 0 0 370.199 1.949 40 0 FDABRN O=C(NCCO)c1cc2c(n(-c3ccc(Cl)cc3)c1=O)CCCC2=O ZINC000002469732 206155742 /nfs/dbraw/zinc/15/57/42/206155742.db2.gz GGAGETNAOYEDFD-UHFFFAOYSA-N 0 0 360.797 1.732 40 0 FDABRN Cc1cc(OCC(=O)NN2C(=O)[C@H]3[C@H]4CC[C@H](O4)[C@H]3C2=O)ccc1Cl ZINC000002730325 206157858 /nfs/dbraw/zinc/15/78/58/206157858.db2.gz UYDPARPIQSFIMZ-IKARSPCKSA-N 0 0 364.785 1.221 40 0 FDABRN COCCCNC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 ZINC000004476480 206176788 /nfs/dbraw/zinc/17/67/88/206176788.db2.gz UZTXKVDUHYWFAX-CYBMUJFWSA-N 0 0 374.890 1.893 40 0 FDABRN COc1cc(NC(=S)N[C@H]2CO[C@@H]3[C@H](OC)CO[C@H]23)cc(OC)c1 ZINC000003841710 206165942 /nfs/dbraw/zinc/16/59/42/206165942.db2.gz CODPPXPKIHVQOU-GBJTYRQASA-N 0 0 354.428 1.171 40 0 biogenic,in-vitro FDABRN CCOc1ccc(S(=O)(=O)N[C@H](C)C(=O)NCc2ccccn2)cc1 ZINC000004935614 206183442 /nfs/dbraw/zinc/18/34/42/206183442.db2.gz XDCIPVMRMQEYRG-CYBMUJFWSA-N 0 0 363.439 1.464 40 0 FDABRN CC(C)[C@H](c1nnnn1CCc1ccccc1)N1CCC(C(N)=O)CC1 ZINC000004875336 206184335 /nfs/dbraw/zinc/18/43/35/206184335.db2.gz BSDNCQDSNWIWDM-QGZVFWFLSA-N 0 0 356.474 1.810 40 0 FDABRN Cn1c(=O)c2sccc2n(CC(=O)Nc2ccc3c(c2)OCCO3)c1=O ZINC000006679686 206203186 /nfs/dbraw/zinc/20/31/86/206203186.db2.gz KHYLABZYLPBPTP-UHFFFAOYSA-N 0 0 373.390 1.172 40 0 FDABRN COCCCn1c(=O)c2sccc2n(CC(=O)NC2CCCC2)c1=O ZINC000006679151 206203592 /nfs/dbraw/zinc/20/35/92/206203592.db2.gz IIHKFPWJYDBUEX-UHFFFAOYSA-N 0 0 365.455 1.320 40 0 FDABRN COc1cc(/C=c2/s/c(=C\C(=O)c3ccncc3)[nH]c2=O)ccc1O ZINC000102815553 206231379 /nfs/dbraw/zinc/23/13/79/206231379.db2.gz RGKXFDMDERMSSD-IPPJXQLGSA-N 0 0 354.387 1.038 40 0 FDABRN COc1ccccc1CNS(=O)(=O)c1ccc(-n2cnnn2)c(C)c1 ZINC000012472152 206291603 /nfs/dbraw/zinc/29/16/03/206291603.db2.gz ODFXKEAJBVIDFX-UHFFFAOYSA-N 0 0 359.411 1.458 40 0 FDABRN CCCn1cnc2c1CN(S(=O)(=O)c1ccccc1)[C@H](C(=O)OC)C2 ZINC000015676583 206315567 /nfs/dbraw/zinc/31/55/67/206315567.db2.gz OVPKKXCEONMHIK-HNNXBMFYSA-N 0 0 363.439 1.582 40 0 biogenic,in-vitro FDABRN CC(=O)N1CCC(N2C[C@H](O)C[C@H]2c2nc(-c3ccc(F)cc3)no2)CC1 ZINC000015674897 206315852 /nfs/dbraw/zinc/31/58/52/206315852.db2.gz BUOBUZOVDWRSLU-SJORKVTESA-N 0 0 374.416 1.994 40 0 biogenic,in-vitro FDABRN CC(C)(C)C(=O)N1CC[C@H]2CC(=O)N(CCN3CCOCC3)CC[C@H]2C1 ZINC000015672916 206316048 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O=C(Nc1ccc(F)cc1F)N[C@@H]1[C@H]2CO[C@H](O2)[C@H](n2ccnc2)[C@H]1O ZINC000952844883 960131168 /nfs/dbraw/zinc/13/11/68/960131168.db2.gz QVLGATOOEVZZFB-ARILJUKYSA-N 0 0 366.324 1.009 40 0 biogenic,in-vitro FDABRN CNC(=O)c1cnc(C2(C)CCN(C(=O)C3CCOCC3)CC2)s1 ZINC000257212793 529952471 /nfs/dbraw/zinc/95/24/71/529952471.db2.gz CEYTYSBHPAHZES-UHFFFAOYSA-N 0 0 351.472 1.809 40 0 FDABRN CNC(=O)c1cccc([C@H]2CN(C=O)CCN2C(=O)Cc2cccs2)c1 ZINC000257218428 529951136 /nfs/dbraw/zinc/95/11/36/529951136.db2.gz DDCOCLPZTNMILX-QGZVFWFLSA-N 0 0 371.462 1.692 40 0 FDABRN CN(Cc1ccccn1)[C@@H]1CO[C@]2(C1)CCCN(C(=O)[C@H]1CCCO1)C2 ZINC000306140823 530005227 /nfs/dbraw/zinc/00/52/27/530005227.db2.gz VEQNFULINXQBTL-NSHGMRRFSA-N 0 0 359.470 1.843 40 0 FDABRN CN1CC2(CCN(C(=O)C3CC3)CC2)c2nc(NC3CC3)ncc2C1=O ZINC000306131724 530046977 /nfs/dbraw/zinc/04/69/77/530046977.db2.gz KNVRFIMQZVPMQT-UHFFFAOYSA-N 0 0 355.442 1.407 40 0 FDABRN C[C@@H]1CCC[C@@H](C)N1C(=O)Cn1nnc2c(cnn2-c2ccccc2)c1=O ZINC000001344748 219396551 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CNS(=O)(=O)c1cccc(C(=O)NCc2nc(-c3ccccc3)no2)c1 ZINC000225416310 222838738 /nfs/dbraw/zinc/83/87/38/222838738.db2.gz CYPWEQIJGLJWRA-UHFFFAOYSA-N 0 0 372.406 1.575 40 0 FDABRN CCOC(=O)C(Cc1c[nH]c2cc(N)ccc12)(NC(C)=O)C(=O)OCC ZINC000001695866 219416093 /nfs/dbraw/zinc/41/60/93/219416093.db2.gz KQSBUOXAKLOFBV-UHFFFAOYSA-N 0 0 361.398 1.294 40 0 FDABRN CS(=O)(=O)NC[C@H]1CN(CCOCc2ccccc2)Cc2ccnn21 ZINC000247489389 222948626 /nfs/dbraw/zinc/94/86/26/222948626.db2.gz AZNGNLUCQFPSKM-KRWDZBQOSA-N 0 0 364.471 1.006 40 0 FDABRN Cc1ccc(CN2CC3(C2)OCC[C@H]3CCNC(=O)c2ccnn2C)o1 ZINC000248035467 222958897 /nfs/dbraw/zinc/95/88/97/222958897.db2.gz MRTUZZZMFGNNNK-OAHLLOKOSA-N 0 0 358.442 1.733 40 0 FDABRN CN1CC2(CN(CCOCc3ccccc3)C2)OC[C@@H]1C(=O)N1CCCC1 ZINC000248027551 222959352 /nfs/dbraw/zinc/95/93/52/222959352.db2.gz MZSUAPCNQVGOGU-LJQANCHMSA-N 0 0 373.497 1.211 40 0 FDABRN CNC(=O)C[C@@H]1CN(C(=O)c2cn(C)c3ccccc23)Cc2ccnn21 ZINC000248095712 222961404 /nfs/dbraw/zinc/96/14/04/222961404.db2.gz 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ZINC000306125868 533258294 /nfs/dbraw/zinc/25/82/94/533258294.db2.gz DEDPQHNLDODHLK-CQSZACIVSA-N 0 0 363.368 1.321 40 0 FDABRN COc1cccc(CC(=O)N2C[C@H]3OC[C@H](CNc4ncccn4)[C@H]3C2)c1 ZINC000306131966 533444935 /nfs/dbraw/zinc/44/49/35/533444935.db2.gz KUDUEUUMTOMYTI-CGTJXYLNSA-N 0 0 368.437 1.613 40 0 FDABRN CS(=O)(=O)c1c[nH]nc1[C@H]1CCN(CCOc2ccc(F)cc2)C1 ZINC000257327567 533468255 /nfs/dbraw/zinc/46/82/55/533468255.db2.gz XBVSOFTYNUSUEA-LBPRGKRZSA-N 0 0 353.419 1.821 40 0 FDABRN COc1cccc(Cc2cncc(C(=O)N3CCO[C@@](C)(C(N)=O)C3)c2)c1 ZINC000257300577 533550288 /nfs/dbraw/zinc/55/02/88/533550288.db2.gz RUVYZYITJOOEFV-HXUWFJFHSA-N 0 0 369.421 1.397 40 0 FDABRN CN1CCN(Cc2cccnc2)C(=O)C12CCN(c1cnccn1)CC2 ZINC000096077175 132218408 /nfs/dbraw/zinc/21/84/08/132218408.db2.gz JWIQBGGWGCWDDW-UHFFFAOYSA-N 0 0 352.442 1.185 40 0 FDABRN CS(=O)(=O)N1C[C@@H]2CN(c3ncccn3)CC[C@]2(c2ccccc2)C1 ZINC000096083393 132218599 /nfs/dbraw/zinc/21/85/99/132218599.db2.gz WCIPRGAGEMPNOC-FUHWJXTLSA-N 0 0 358.467 1.516 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Cc1nc(C2CCN(C(=O)c3cn[nH]n3)CC2)nc(N2CCOCC2)c1C ZINC000072337204 136144643 /nfs/dbraw/zinc/14/46/43/136144643.db2.gz FBCPRQRZXJVVAT-UHFFFAOYSA-N 0 0 371.445 1.068 40 0 FDABRN COc1cccc(O[C@H]2CCN(C(=O)c3ccnc(C)n3)CC[C@@H]2O)c1 ZINC000257331749 533676922 /nfs/dbraw/zinc/67/69/22/533676922.db2.gz XUCASFCKYNNNCL-ROUUACIJSA-N 0 0 357.410 1.838 40 0 FDABRN CN(C)S(=O)(=O)c1cccc(CN2CC[C@](O)(C(F)(F)F)C2)c1 ZINC000081067478 172182364 /nfs/dbraw/zinc/18/23/64/172182364.db2.gz XWDSRCUHRIVCSH-CYBMUJFWSA-N 0 0 352.378 1.436 40 0 FDABRN CCn1c2ccccc2nc1[C@H]1CCCN1C(=O)[C@H](C)NS(C)(=O)=O ZINC000101680159 172339521 /nfs/dbraw/zinc/33/95/21/172339521.db2.gz YHHGXBLLRBJHTB-SWLSCSKDSA-N 0 0 364.471 1.657 40 0 FDABRN CCOC(=O)[C@@H]1C[C@@H](C(=O)OCC)[C@@H](C(=O)OCC)C[C@H]1C(=O)OCC ZINC000090464276 221746268 /nfs/dbraw/zinc/74/62/68/221746268.db2.gz KRVFDQLWSXYEOD-SYQHCUMBSA-N 0 0 372.414 1.497 40 0 FDABRN CNC(=O)[C@@H](Cc1ccccc1)N1CCC[C@H]1C(=O)NCc1ccncc1 ZINC000096113024 222031607 /nfs/dbraw/zinc/03/16/07/222031607.db2.gz CJGRVQCRZMGDPU-RBUKOAKNSA-N 0 0 366.465 1.520 40 0 biogenic,in-vitro FDABRN O=C(c1cccnc1)N1CCC2(CC1)CN(Cc1ccccn1)C(=O)CO2 ZINC000096049217 222000177 /nfs/dbraw/zinc/00/01/77/222000177.db2.gz WMZQAQWLZXJGNE-UHFFFAOYSA-N 0 0 366.421 1.510 40 0 FDABRN O=C(c1cccs1)N1CCOC[C@@]2(CN(c3ccoc3)C(=O)CO2)C1 ZINC000096051409 222001633 /nfs/dbraw/zinc/00/16/33/222001633.db2.gz BMBBKKWVJMZRPE-KRWDZBQOSA-N 0 0 362.407 1.616 40 0 FDABRN Cn1cccc1C(=O)NCc1cn2c(n1)CN(C(=O)c1ccco1)CC2 ZINC000096059486 222007847 /nfs/dbraw/zinc/00/78/47/222007847.db2.gz IAQKFWJZOSZUJT-UHFFFAOYSA-N 0 0 353.382 1.401 40 0 FDABRN O=C(c1ccccn1)N1CCOC[C@@]2(CCN(Cc3nccs3)C2)C1 ZINC000096062447 222008261 /nfs/dbraw/zinc/00/82/61/222008261.db2.gz UGLUHJXJSGAEPI-GOSISDBHSA-N 0 0 358.467 1.903 40 0 FDABRN Cn1cc([C@@H]2CC3(CCN(C(=O)c4cccc(F)c4)CC3)NC2=O)cn1 ZINC000096069616 222011066 /nfs/dbraw/zinc/01/10/66/222011066.db2.gz GWZMVGZCLVJRGI-INIZCTEOSA-N 0 0 356.401 1.838 40 0 FDABRN O=C(c1cccnc1)N1CCC2(CC1)COCCN(c1ncccn1)C2 ZINC000096078258 222014146 /nfs/dbraw/zinc/01/41/46/222014146.db2.gz KDAMVNIQPWAXLN-UHFFFAOYSA-N 0 0 353.426 1.631 40 0 FDABRN CNC(=O)[C@H]1CC2(CCN(C(=O)c3ccno3)CC2)c2ccccc2O1 ZINC000096080192 222016226 /nfs/dbraw/zinc/01/62/26/222016226.db2.gz ZRKDFEVMHFIGHM-MRXNPFEDSA-N 0 0 355.394 1.746 40 0 FDABRN O=C(Nc1cccnc1)[C@H]1C[C@H]2OCC[C@H]2N(C(=O)c2ccccn2)C1 ZINC000096083208 222017373 /nfs/dbraw/zinc/01/73/73/222017373.db2.gz WFZVAABNLZELPB-IAOVAPTHSA-N 0 0 352.394 1.735 40 0 FDABRN CN(C)C(=O)N1CCC2(CC1)C[C@@H](NS(C)(=O)=O)c1ccccc1O2 ZINC000096079901 222017602 /nfs/dbraw/zinc/01/76/02/222017602.db2.gz IVTOZSVVNFSOFZ-CQSZACIVSA-N 0 0 367.471 1.576 40 0 FDABRN O=S(=O)(C1CC1)N1CCC(F)(F)[C@]2(CCN(c3ncccn3)C2)C1 ZINC000096239695 222095558 /nfs/dbraw/zinc/09/55/58/222095558.db2.gz DCEZTHBEPKSYSA-AWEZNQCLSA-N 0 0 358.414 1.506 40 0 FDABRN c1ccc(CN2CCOC[C@]3(C[C@H](CNc4ncccn4)CO3)C2)nc1 ZINC000096240493 222095585 /nfs/dbraw/zinc/09/55/85/222095585.db2.gz 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