smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cc(C)cc(N(CC(=O)NC[C@H]2CCCO2)C(=O)CN2C(=O)COc3ccccc32)c1 ZINC000004410954 194389354 /nfs/dbraw/zinc/38/93/54/194389354.db2.gz BSHUXSGNCZHXET-HXUWFJFHSA-N 0 0 451.523 2.357 3 0 JEAFRN COCCN1C(=O)[C@@H]2[C@H](C(=O)Nc3ccc(C)c(C)c3)[C@H]3C=C[C@@]2(O3)[C@H]1C(=O)NC1CCCCC1 ZINC000036066351 523807113 /nfs/dbraw/zinc/80/71/13/523807113.db2.gz OLLUCAONWRRCBA-YWZYQIPGSA-N 0 0 481.593 2.488 1 0 JEAFRN COCCN1C(=O)[C@H]2[C@@H](C(=O)Nc3cccc(OC)c3)[C@H]3C=C[C@@]2(O3)[C@H]1C(=O)N[C@@H]1CCCC[C@@H]1C ZINC000036066435 523807597 /nfs/dbraw/zinc/80/75/97/523807597.db2.gz AQDAEISMOBCBMF-HKJCIFCPSA-N 0 0 497.592 2.126 1 0 JEAFRN CSCC[C@@H](NS(=O)(=O)c1ccc2c(c1)oc(=O)n2C)C(=O)N[C@@H]1CCC[C@H](C)[C@H]1C ZINC000036092877 525555673 /nfs/dbraw/zinc/55/56/73/525555673.db2.gz XJKCUHPOVTWNNP-XOSAIJSUSA-N 0 0 469.629 2.472 1 0 JEAFRN CN1C(=O)C[C@]2(C(=O)N1C)C(=O)N(Cc1ccc(Br)cc1F)C(=O)c1ccccc12 ZINC000000598074 562918430 /nfs/dbraw/zinc/91/84/30/562918430.db2.gz QEQDONALXFPMDQ-NRFANRHFSA-N 0 0 474.286 2.244 1 0 JEAFRN O=C1CN(c2cccc(Cl)c2)C(=O)CN1CCN1CC(=O)N(c2cccc(Cl)c2)CC1=O ZINC000001635871 562921941 /nfs/dbraw/zinc/92/19/41/562921941.db2.gz ADUFRFKYFFJJAK-UHFFFAOYSA-N 0 0 475.332 2.044 1 0 JEAFRN CCOC(=O)C(Cc1cn(S(=O)(=O)c2ccccc2)c2ccccc12)(NC(C)=O)C(=O)OCC ZINC000001633582 562921984 /nfs/dbraw/zinc/92/19/84/562921984.db2.gz QAFNRIQWNKRAKN-UHFFFAOYSA-N 0 0 486.546 2.422 1 0 JEAFRN COC(=O)CNC(=O)c1cc(C)cc2c1Oc1c(cc(C)cc1C(=O)NCC(=O)OC)S2 ZINC000001649651 562922394 /nfs/dbraw/zinc/92/23/94/562922394.db2.gz ZORWBENHEMZPAV-UHFFFAOYSA-N 0 0 458.492 2.366 1 0 JEAFRN Cc1c(NC(=O)[C@H](C)OC(=O)[C@@H](NC(=O)c2ccco2)C(C)C)c(=O)n(-c2ccccc2)n1C ZINC000002624704 562925596 /nfs/dbraw/zinc/92/55/96/562925596.db2.gz JIAMPPJSKVVTKI-LPHOPBHVSA-N 0 0 468.510 2.402 3 0 JEAFRN CCOC(=O)C(=O)[C@]1(C(=O)OCC)Oc2cc(OC)cc(OC)c2C(O)=C1c1ccccc1 ZINC000003472299 562927162 /nfs/dbraw/zinc/92/71/62/562927162.db2.gz IPMRJRMWTMGXAM-NTKDMRAZSA-N 0 0 456.447 2.497 1 0 in-vitro JEAFRN CN1C(=O)C[C@@]2(C(=O)N1C)C(=O)N(Cc1ccc(Br)cc1F)C(=O)c1ccc(F)cc12 ZINC000003805842 562928569 /nfs/dbraw/zinc/92/85/69/562928569.db2.gz VFWQOXWSJANVLF-OAQYLSRUSA-N 0 0 492.276 2.383 1 0 JEAFRN O=C(NC[C@H]1COc2ccccc2O1)C1CCN(S(=O)(=O)c2cccc3nsnc32)CC1 ZINC000004035205 562931982 /nfs/dbraw/zinc/93/19/82/562931982.db2.gz QCPXJBSWAUYEDZ-HNNXBMFYSA-N 0 0 474.564 2.048 3 0 JEAFRN O=C(c1ccco1)N1CCN(C(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2cccs2)CC1 ZINC000004101506 562932444 /nfs/dbraw/zinc/93/24/44/562932444.db2.gz QVQORAODDWXACM-GOSISDBHSA-N 0 0 473.576 2.215 3 0 JEAFRN CC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@H]3CC[C@H]4[C@@H](OC(C)=O)C(=O)CC[C@]4(C)[C@@H]3C(=O)C[C@@]21C ZINC000004896882 562933844 /nfs/dbraw/zinc/93/38/44/562933844.db2.gz NAIGEJFMLKYORU-LPYLYWSYSA-N 0 0 462.539 2.182 3 0 JEAFRN OC[C@H]1O[C@@H](n2c(NC3CCCC3)nc3c2ncnc3SCc2ccccc2)[C@H](O)[C@@H]1O ZINC000006716822 562938173 /nfs/dbraw/zinc/93/81/73/562938173.db2.gz CTTDXLSNZSIQJF-QTQZEZTPSA-N 0 0 457.556 2.085 1 0 JEAFRN Cc1ccccc1NC(=O)Cn1cc(S(=O)(=O)N2CCCC2)c(S(=O)(=O)N2CCCC2)c1 ZINC000008598309 562945008 /nfs/dbraw/zinc/94/50/08/562945008.db2.gz YAZKDWHRWNOFGF-UHFFFAOYSA-N 0 0 480.612 2.004 1 0 JEAFRN Cc1ccc(NC(=O)CN2C(=O)CCc3cc(S(=O)(=O)N4CCOCC4)ccc32)c(C)c1 ZINC000008608147 562946987 /nfs/dbraw/zinc/94/69/87/562946987.db2.gz AOTVQELRLXSRKM-UHFFFAOYSA-N 0 0 457.552 2.242 1 0 JEAFRN COc1ccc(OC)c(C(=O)NC[C@H]2CN(c3ccc(N4CCS(=O)CC4)c(F)c3)C(=O)O2)c1 ZINC000011524765 562957321 /nfs/dbraw/zinc/95/73/21/562957321.db2.gz HAGMGRSTVXJSLH-KRWDZBQOSA-N 0 0 491.541 2.167 1 0 JEAFRN COc1ccc(CCN(CC(=O)NC(C)(C)C)C(=O)Cn2nnc(-c3ccc(C)o3)n2)cc1OC ZINC000013151240 562961769 /nfs/dbraw/zinc/96/17/69/562961769.db2.gz LZDOPVWJNORBDQ-UHFFFAOYSA-N 0 0 484.557 2.245 3 0 JEAFRN CSc1ccc(-c2ccc(S(=O)(=O)C[C@H](CN3C(=O)NC(C)(C)C3=O)N(O)C=O)cc2)cc1 ZINC000013471921 562965644 /nfs/dbraw/zinc/96/56/44/562965644.db2.gz MMRISAVXAFHOJP-KRWDZBQOSA-N 0 0 491.591 2.396 1 0 JEAFRN CNC(=O)N[C@@H]1c2cc3c(cc2[C@@H](c2cc(OC)c(O)c(OC)c2)[C@H]2C(=O)OC[C@@H]21)OCO3 ZINC000013473815 562966454 /nfs/dbraw/zinc/96/64/54/562966454.db2.gz LGOJWSMLEFHADK-LGWHJFRWSA-N 0 0 456.451 2.043 1 0 JEAFRN CN1c2ccccc2C(c2ccc(C(N)=O)cc2)=N[C@H](NC(=O)CCc2ccc(O)cc2)C1=O ZINC000013487018 562967566 /nfs/dbraw/zinc/96/75/66/562967566.db2.gz CLFJUDXNEWBESN-VWLOTQADSA-N 0 0 456.502 2.380 1 0 JEAFRN COc1cc2ncnc(N3CCN(C(=O)NCc4ccc5c(c4)OCO5)CC3)c2cc1OC ZINC000013491506 562969506 /nfs/dbraw/zinc/96/95/06/562969506.db2.gz BSUJJRBKMDRXHZ-UHFFFAOYSA-N 0 0 451.483 2.408 1 0 JEAFRN COc1ccnc(CNC(=O)Cn2c(Cl)cnc(NCC(F)(F)c3ccccn3)c2=O)c1 ZINC000013493153 562970263 /nfs/dbraw/zinc/97/02/63/562970263.db2.gz RIMGXGDFYWBBIX-UHFFFAOYSA-N 0 0 464.860 2.216 1 0 JEAFRN CC(C)c1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)N2CC[C@H]3[C@H]2[C@H](C)C(=O)N3C(=O)C2CC2)cc1 ZINC000013527821 562971817 /nfs/dbraw/zinc/97/18/17/562971817.db2.gz GXMSRBAIJDKESQ-IRNNPGBSSA-N 0 0 487.622 2.348 1 0 JEAFRN CN1C(=O)N(c2ccc(C(N)=[NH2+])cc2)C(=O)C12CCN(C(=O)C[C@@H](CC(=O)[O-])c1ccccc1)CC2 ZINC000013560401 562975312 /nfs/dbraw/zinc/97/53/12/562975312.db2.gz QQPOKGLHLRLFHQ-IBGZPJMESA-N 0 0 491.548 2.379 1 0 JEAFRN CCCC[C@H](CN(O)C=O)C(=O)N[C@H](C(=O)c1ccc(NS(C)(=O)=O)cc1)C(C)(C)C ZINC000013588289 562977499 /nfs/dbraw/zinc/97/74/99/562977499.db2.gz XYOXHBUOCWDPAP-VQIMIIECSA-N 0 0 455.577 2.426 1 0 JEAFRN O=C1O[C@@H](Cn2cc(Br)nn2)CN1c1ccc(C2=CCS(=O)(=O)CC2)c(F)c1 ZINC000013607985 562979008 /nfs/dbraw/zinc/97/90/08/562979008.db2.gz QZTSWRXQBSKLNX-ZDUSSCGKSA-N 0 0 471.308 2.407 1 0 JEAFRN CC(C)(C)OC(=O)CNC(=O)c1nc[nH]c1C(=O)N[C@@H](Cc1ccccc1)C(=O)OC(C)(C)C ZINC000013657394 562981998 /nfs/dbraw/zinc/98/19/98/562981998.db2.gz HVXLLUGTNMWNDH-INIZCTEOSA-N 0 0 472.542 2.164 3 0 JEAFRN COCCN(CCOC)c1nc(C)nc2c1nnn2-c1c(Br)cc(OC)cc1OC ZINC000013794934 562993060 /nfs/dbraw/zinc/99/30/60/562993060.db2.gz YQGHYHRNHBZEED-UHFFFAOYSA-N 0 0 481.351 2.398 1 0 JEAFRN O=C([O-])C[C@@H](NC(=O)[C@@H]1CCCN(C(=O)CCC2CC[NH2+]CC2)C1)c1cncc(Br)c1 ZINC000013803131 562994641 /nfs/dbraw/zinc/99/46/41/562994641.db2.gz ZCBCTVUDWUBKKH-VQIMIIECSA-N 0 0 495.418 2.495 1 0 JEAFRN O=C([O-])C[C@H](NC(=O)[C@@H]1CCCN(C(=O)CCC2CC[NH2+]CC2)C1)c1ccc(Cl)nc1 ZINC000013803230 562994745 /nfs/dbraw/zinc/99/47/45/562994745.db2.gz AQNSLCJLLMFYBT-MSOLQXFVSA-N 0 0 450.967 2.385 1 0 JEAFRN C[C@H]1O[C@@H](n2cc(I)c3c2ncnc3NCc2ccccc2)[C@H](O)[C@@H]1O ZINC000013809484 562995771 /nfs/dbraw/zinc/99/57/71/562995771.db2.gz GOCPJDFITTZNCO-YVLZZHOMSA-N 0 0 466.279 2.287 1 0 JEAFRN COC(=O)[C@H](Cc1cscn1)NC(=O)c1c(C)n(CCN2CCOCC2)c2c1cccc2OC ZINC000013817311 562996686 /nfs/dbraw/zinc/99/66/86/562996686.db2.gz DASJZLRMPZWLLM-IBGZPJMESA-N 0 0 486.594 2.261 1 0 JEAFRN Nc1nc(NCCc2ccc(CCC3CCCCC3)cc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000013823884 562998121 /nfs/dbraw/zinc/99/81/21/562998121.db2.gz DQBRFRAMQLZQKW-PTGPVQHPSA-N 0 0 496.612 2.188 1 0 JEAFRN NC(=[NH2+])Nc1cccc(C(=O)NCC(=O)N[C@H](CC(=O)[O-])c2cc(Cl)cc(Cl)c2)c1 ZINC000013913143 563004624 /nfs/dbraw/zinc/00/46/24/563004624.db2.gz XWMBYGCYHWLPMQ-OAHLLOKOSA-N 0 0 452.298 2.361 1 0 JEAFRN COc1cc(O)c(C(=O)OCC2=C[C@]3(O)CC(C)(C)[C@H](O)[C@@H]3[C@@]3(C)C[C@@H](O)[C@@]23O)c(C)c1Cl ZINC000014680961 563006176 /nfs/dbraw/zinc/00/61/76/563006176.db2.gz RFGVTAUBLVGNQH-IQEKTTGQSA-N 0 0 482.957 2.100 1 0 JEAFRN C[C@H]1C[C@@H]1CNc1cc(C(=O)N[C@H](CO)Cc2cc(F)cc(F)c2)cc(N(C)S(C)(=O)=O)n1 ZINC000014961828 563008485 /nfs/dbraw/zinc/00/84/85/563008485.db2.gz WOZUPVNRNGMNND-CRFBAAHOSA-N 0 0 482.553 2.157 1 0 JEAFRN C[C@H](NC(=O)c1nc[nH]c1C(=O)N[C@@H](C)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1 ZINC000015935425 563011927 /nfs/dbraw/zinc/01/19/27/563011927.db2.gz LNRDLNLXKHGXKF-IRXDYDNUSA-N 0 0 478.505 2.133 3 0 JEAFRN Cc1ccc([C@@H]2[C@@H]3C(=O)N(C)C(=O)[C@@H]3[C@]3(Cc4ccccc4)C(=O)N(Cc4ccccn4)CC(=O)N23)o1 ZINC000015941142 563012467 /nfs/dbraw/zinc/01/24/67/563012467.db2.gz QYLWADQQCSDBTR-CBUXHAPBSA-N 0 0 498.539 2.121 3 0 JEAFRN C[C@H](NC(=O)c1[nH]cnc1C(=O)NCCCCCNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C ZINC000015953077 563012705 /nfs/dbraw/zinc/01/27/05/563012705.db2.gz ZXJLEJXGLNEYOY-AWEZNQCLSA-N 0 0 467.567 2.295 3 0 JEAFRN CN(C(=O)[C@H](Cc1ccc([C@H](N)NN)cc1)NS(=O)(=O)c1ccc2c(c1)CCCC2)C1CCCC1 ZINC000019172679 563014767 /nfs/dbraw/zinc/01/47/67/563014767.db2.gz JUZJWDXANXGQPZ-LOSJGSFVSA-N 0 0 499.681 2.277 1 0 JEAFRN COc1ccc([C@H]2[C@@H](C(=O)NCCN3CCOCC3)c3ccccc3C(=O)N2C)cc1OC ZINC000020109034 563015604 /nfs/dbraw/zinc/01/56/04/563015604.db2.gz WHDIKNJNRRSIBR-GOTSBHOMSA-N 0 0 453.539 2.063 3 0 JEAFRN COc1ccc([C@@H]2[C@@H](C(=O)NCCN3CCOCC3)c3ccccc3C(=O)N2C)cc1OC ZINC000020109032 563015655 /nfs/dbraw/zinc/01/56/55/563015655.db2.gz WHDIKNJNRRSIBR-XZOQPEGZSA-N 0 0 453.539 2.063 3 0 JEAFRN CN1CCN(CC(=O)Nc2cccc3c2C(=O)c2c-3n[nH]c2-c2ccc(N3CCOCC3)cc2)CC1 ZINC000022927714 563017994 /nfs/dbraw/zinc/01/79/94/563017994.db2.gz STWGJFWWXVBMEE-UHFFFAOYSA-N 0 0 486.576 2.311 1 0 JEAFRN CC1=C(C)C[C@H]2[C@@H](C1)C(=O)N(CCCCN1CCN(c3cncc(Cl)n3)CC1)S2(=O)=O ZINC000025986419 563021078 /nfs/dbraw/zinc/02/10/78/563021078.db2.gz VJJMKYWPQSARBW-MSOLQXFVSA-N 0 0 468.023 2.319 1 0 JEAFRN NC(=[NH2+])c1ccc(C(=O)N[C@@H](CC(=O)N2CCC(CC(=O)[O-])CC2)C(=O)OC2CCCCC2)cc1 ZINC000026187144 563024080 /nfs/dbraw/zinc/02/40/80/563024080.db2.gz JTOAOKUDYATIFY-FQEVSTJZSA-N 0 0 486.569 2.048 1 0 JEAFRN COc1ccc2c(c1)[C@H](CC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](CC(C)C)C(N)=O)CC2=O ZINC000026265620 563024926 /nfs/dbraw/zinc/02/49/26/563024926.db2.gz XWUGWSNILIEDKH-CDNPAEQRSA-N 0 0 479.577 2.499 1 0 JEAFRN CCOP(=O)(OCC)C(=O)OCCCCNc1ccn([C@H]2CS[C@H](CO)O2)c(=O)n1 ZINC000026290552 563025682 /nfs/dbraw/zinc/02/56/82/563025682.db2.gz PCOMLMRFYFPIAE-HUUCEWRRSA-N 0 0 465.465 2.419 1 0 JEAFRN [NH3+]CCCC[C@H]1C(=O)N(C(=O)N2CCN(C(=O)CCCCCc3ccccc3)CC2)[C@@H]1C(=O)[O-] ZINC000026376121 563026110 /nfs/dbraw/zinc/02/61/10/563026110.db2.gz FZCXOMLYZLZTFX-IRLDBZIGSA-N 0 0 472.586 2.094 1 0 JEAFRN COC(=O)[C@H](C)N[P@](=O)(OC[C@@H]1CC[C@@H](n2cnc3c2ncnc3N)O1)Oc1ccccc1 ZINC000026575603 563030399 /nfs/dbraw/zinc/03/03/99/563030399.db2.gz MEIQYGINPYGNOM-NFOAKXCPSA-N 0 0 476.430 2.441 1 0 JEAFRN CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)c4cc(C(F)(F)F)no4)CC3)c(F)c2)C(=O)O1 ZINC000026579048 563031107 /nfs/dbraw/zinc/03/11/07/563031107.db2.gz RGQGAYAIEAHNJL-AWEZNQCLSA-N 0 0 499.421 2.256 1 0 JEAFRN O=C([O-])c1ccccc1-c1c(O)cc(C(=O)O[C@H]2C[NH2+]C[C@@H]2NC(=O)c2ccc(O)cc2)cc1O ZINC000026579564 563031306 /nfs/dbraw/zinc/03/13/06/563031306.db2.gz QKOJNKUKBOOOGN-RXVVDRJESA-N 0 0 478.457 2.096 1 0 JEAFRN CS(=O)(=O)Nc1ccc(C(=O)N2CCN(C[C@@H](O)COc3cccc4ccccc43)CC2)cc1 ZINC000026735827 563034424 /nfs/dbraw/zinc/03/44/24/563034424.db2.gz XSEDLRHNMTZLFC-JOCHJYFZSA-N 0 0 483.590 2.409 1 0 JEAFRN COC(=O)[C@H](C)O[P@](=O)(OC[C@H]1C=C[C@H](n2cc(C)c(=O)[nH]c2=O)O1)Oc1ccccc1 ZINC000026748424 563035088 /nfs/dbraw/zinc/03/50/88/563035088.db2.gz GGTDKKGLJWETMU-MXHJCINFSA-N 0 0 466.383 2.080 1 0 JEAFRN CC(C)c1cccc2c1C(=O)N(COc1cccc(C(=O)OCCN3CCOCC3)c1)S2(=O)=O ZINC000026942421 563037781 /nfs/dbraw/zinc/03/77/81/563037781.db2.gz ZHKXTKANJYGHSI-UHFFFAOYSA-N 0 0 488.562 2.480 1 0 JEAFRN CCO[P@](=O)(OC[C@H]1C=C[C@H](n2cc(C)c(=O)[nH]c2=O)O1)C(=O)NCCc1ccccc1 ZINC000027109578 563040660 /nfs/dbraw/zinc/04/06/60/563040660.db2.gz FDMOYURKVGUXMH-GHBHJYLLSA-N 0 0 463.427 2.497 1 0 JEAFRN O=C1O[C@@H](CNC(=S)N2CCSCC2)CN1c1cc(F)c2c(c1)OC[C@@H]1CCCN21 ZINC000027310845 563042544 /nfs/dbraw/zinc/04/25/44/563042544.db2.gz NVXBEJRUCOBRTL-ZFWWWQNUSA-N 0 0 452.577 2.435 1 0 JEAFRN CC[C@H](NC(=O)[C@@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NC[C@@H]1CCCO1 ZINC000027328072 563043073 /nfs/dbraw/zinc/04/30/73/563043073.db2.gz CZPUWGZBBOMJKE-SLFFLAALSA-N 0 0 461.559 2.087 1 0 JEAFRN COc1cc2ncnc(N3CCN(C(=C[N+](=O)[O-])NCc4ccc5c(c4)OCO5)CC3)c2cc1OC ZINC000027519010 563044698 /nfs/dbraw/zinc/04/46/98/563044698.db2.gz HCAXTVCYVSWCJX-YDZHTSKRSA-N 0 0 494.508 2.363 1 0 JEAFRN CCOC(=O)C[C@@H](NC(=O)c1ccc(NCc2ccc3nc(N)nc(N)c3c2)cc1)C(=O)OCC ZINC000027656162 563049125 /nfs/dbraw/zinc/04/91/25/563049125.db2.gz MJEKRVFLXCYWPZ-LJQANCHMSA-N 0 0 480.525 2.021 1 0 JEAFRN CCC(=O)N(c1ccccc1)C1(C(=O)OC)CCN(CCn2ncnc(C(C)C)c2=O)CC1 ZINC000027992114 563054023 /nfs/dbraw/zinc/05/40/23/563054023.db2.gz AAMZKHQMZAFZCZ-UHFFFAOYSA-N 0 0 455.559 2.213 1 0 JEAFRN CCOC(=O)c1cnc2ccc([C@]3(CCC(=O)NCCC(C)C)CCC(=O)NC3=O)cc2c1O ZINC000028251591 563059058 /nfs/dbraw/zinc/05/90/58/563059058.db2.gz KDCONGFLMVNZQR-VWLOTQADSA-N 0 0 469.538 2.322 1 0 JEAFRN CC(=O)O[C@@H]1COC(=O)/C1=C/C[C@@H]1[C@]2(CO2)CC[C@@H]2[C@](C)(CO)[C@H](OC(C)=O)CC[C@@]12C ZINC000028382786 563062974 /nfs/dbraw/zinc/06/29/74/563062974.db2.gz FXWYVDKGRUPVAN-PMBMUIEASA-N 0 0 450.528 2.317 1 0 JEAFRN 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ZINC000039188546 563136396 /nfs/dbraw/zinc/13/63/96/563136396.db2.gz NXUBRAZWHJADLI-QGZVFWFLSA-N 0 0 463.456 2.437 1 0 in-vitro JEAFRN CCO[C@@]12CC[C@@H](C(=O)C1)[C@H]1C(=O)N(CCCCN3CCN(c4ccccc4OC)CC3)C(=O)[C@@H]12 ZINC000040405927 563140056 /nfs/dbraw/zinc/14/00/56/563140056.db2.gz LXYMAMBIGFXLBY-VBSKWEFZSA-N 0 0 483.609 2.357 1 0 JEAFRN C[C@@H]1C[C@@H]2[C@@H]3CCC4=Cc5c(cnn5-c5ncccn5)C[C@]4(C)[C@@H]3[C@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO ZINC000040499313 563144707 /nfs/dbraw/zinc/14/47/07/563144707.db2.gz FHOAIIUVJNMYMA-VIXQVXBUSA-N 0 0 478.593 2.354 1 0 JEAFRN [NH3+][C@@H](CC(=O)N1CCCN(C(=O)c2ccc(C(=O)[O-])o2)CC1)Cc1cc(F)c(F)cc1F ZINC000040915432 563155462 /nfs/dbraw/zinc/15/54/62/563155462.db2.gz SCCFLPLLCJLKGY-CYBMUJFWSA-N 0 0 453.417 2.030 1 0 JEAFRN CC(=O)Oc1cccc2c(O[C@@H]3OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)cccc12 ZINC000040916447 563155654 /nfs/dbraw/zinc/15/56/54/563155654.db2.gz JVVXSZDKRIVZRF-ACESQOTJSA-N 0 0 460.435 2.295 1 0 JEAFRN 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COC(=O)[C@H](Cc1ccccc1)N1CCCO[P@]1(=O)COCCn1cnc2c1ncnc2N ZINC000045253467 563182192 /nfs/dbraw/zinc/18/21/92/563182192.db2.gz KDBQPTGAKGEJPG-UGAOPGRHSA-N 0 0 474.458 2.082 1 0 JEAFRN O=C(N[C@H]1CCN(C[C@@H](O)CN(Cc2ccccc2)S(=O)(=O)c2ccccc2)C1)c1ccco1 ZINC000045367625 563193304 /nfs/dbraw/zinc/19/33/04/563193304.db2.gz QMMHLFBJFDIZMZ-FCHUYYIVSA-N 0 0 483.590 2.336 1 0 JEAFRN OC[C@H]1O[C@H](n2cnc3c2ncnc3NCCC2c3ccccc3-c3ccccc32)[C@H](O)[C@@H]1O ZINC000049015142 563197231 /nfs/dbraw/zinc/19/72/31/563197231.db2.gz KPHZIZQRBICTDT-DYZUWXGSSA-N 0 0 459.506 2.052 1 0 JEAFRN Cc1cccc(Cl)c1SC[C@H]1O[C@H](n2cnc3c2ncnc3N[C@@H]2CCOC2)[C@H](O)[C@@H]1O ZINC000049785086 563203736 /nfs/dbraw/zinc/20/37/36/563203736.db2.gz RGJRSLKIBFEAMV-UTAZOKMUSA-N 0 0 477.974 2.400 1 0 JEAFRN CCOc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(CCOC)cc2Cl)cc1 ZINC000049802560 563204057 /nfs/dbraw/zinc/20/40/57/563204057.db2.gz NDLMOXQJUYAWCC-SJSRKZJXSA-N 0 0 466.958 2.033 1 0 JEAFRN CCCCCC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@@]1(C[C@@]2(C)O)C[C@H](O)[C@]1(O)[C@H](C[C@@H](O)C1(C)C)[C@]3(C)O ZINC000058533619 563206954 /nfs/dbraw/zinc/20/69/54/563206954.db2.gz CIYQAMNYFBSTRE-PUFLXYDESA-N 0 0 468.631 2.300 1 0 JEAFRN Cc1ccc(S(=O)(=O)C[C@H](c2c(N)n(C)c(=O)n(C)c2=N)S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000058608722 563208478 /nfs/dbraw/zinc/20/84/78/563208478.db2.gz PPJFEDOMCWNCSG-MRTLOADZSA-N 0 0 490.607 2.488 1 0 JEAFRN Cc1noc(/C=C/N(C)C)c1S(=O)(=O)N1CCC[C@H](C(=O)NCc2ccc(F)cc2)C1 ZINC000061878092 563209627 /nfs/dbraw/zinc/20/96/27/563209627.db2.gz BZGALGRMXVFEGH-JICACKBISA-N 0 0 450.536 2.372 3 0 JEAFRN COc1cc(CN2C[C@H](n3cnc4c3ncnc4NC(C)C)O[C@H](CO)C2)cc(OC)c1OC ZINC000061905989 563210382 /nfs/dbraw/zinc/21/03/82/563210382.db2.gz KCFZHMVPLVAPSO-QFBILLFUSA-N 0 0 472.546 2.064 3 0 JEAFRN COc1cc([C@@H]2[C@@H]3CO[C@]4(O)C(=O)[C@H]2C[C@@H]([C@@H]2CC(=O)c5c(O)cc(O)cc5O2)[C@H]34)ccc1O ZINC000100773815 571818994 /nfs/dbraw/zinc/81/89/94/571818994.db2.gz PGVCJDNRHYVFET-QNAJLRSUSA-N 0 0 468.458 2.100 1 0 endogenous,in-man JEAFRN COc1cc(O)c(C(=O)O[C@@H]2C[C@]3(C)[C@@H]4[C@@H](O)C(C)(C)C[C@@]4(O)C=C(CO)[C@@]23O)c(C)c1Cl ZINC000014680915 574413591 /nfs/dbraw/zinc/41/35/91/574413591.db2.gz PSCSRVBGZZBKIW-TWKXTRPBSA-N 0 0 482.957 2.100 1 0 endogenous,in-man JEAFRN COc1cc(O)c(C(=O)O[C@H]2C[C@]3(C)[C@@H]4[C@@H](O)C(C)(C)C[C@@]4(O)C=C(CO)[C@@]23O)c(C)c1Cl ZINC000014680917 574413598 /nfs/dbraw/zinc/41/35/98/574413598.db2.gz PSCSRVBGZZBKIW-KXCNDTLFSA-N 0 0 482.957 2.100 1 0 endogenous,in-man JEAFRN CCOCC[C@]1(Oc2ccc(Oc3ccc(-c4cocn4)cc3)cc2)C(=O)NC(=O)[C@@H](N)C1=O ZINC000101035067 581096574 /nfs/dbraw/zinc/09/65/74/581096574.db2.gz YHSMTPXGPORQER-GBXCKJPGSA-N 0 0 465.462 2.231 1 0 JEAFRN COc1cc(/C=C(\Cc2ccccc2)C(=O)O[C@@H]2[C@H](OC(C)=O)[C@@H](O)[C@@H]3CC=C[C@@]2(O)O3)ccc1O ZINC000085595399 291472882 /nfs/dbraw/zinc/47/28/82/291472882.db2.gz SWTVQNHDEMIVOS-ZTMJKWRZSA-N 0 0 496.512 2.279 1 0 biogenic,in-vitro JEAFRN CCOC(=O)N1CCN(S(=O)(=O)c2cc(Br)cc3c2N(C(=O)C2CC2)CC3)CC1 ZINC000004102002 194377908 /nfs/dbraw/zinc/37/79/08/194377908.db2.gz RJAFTFOOXBGUDW-UHFFFAOYSA-N 0 0 486.388 2.211 3 0 JEAFRN CC(C)CCn1c2nnc(CCC(=O)NCCCN3CCCC3=O)n2c2ccccc2c1=O ZINC000009968945 195041930 /nfs/dbraw/zinc/04/19/30/195041930.db2.gz XHSWHAZWAWNVON-UHFFFAOYSA-N 0 0 452.559 2.152 1 0 JEAFRN CCOC(=O)[C@@]1(C)N[C@H](c2ccc(OC)cc2OC)[C@H]2C(=O)N(c3cccc(OC)c3)C(=O)[C@@H]21 ZINC000012467459 521179046 /nfs/dbraw/zinc/17/90/46/521179046.db2.gz ORWYOZASCLGCCB-SMTRIPRVSA-N 0 0 468.506 2.484 1 0 JEAFRN COc1ccccc1C(=O)NCC1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2)CC1 ZINC000008670511 524349739 /nfs/dbraw/zinc/34/97/39/524349739.db2.gz CGWGBSGTTJZYHD-UHFFFAOYSA-N 0 0 473.595 2.363 3 0 JEAFRN COc1ccccc1CNC(=O)Cn1c2ccc(S(=O)(=O)N3CCC(C)CC3)cc2oc1=O ZINC000008599559 524467871 /nfs/dbraw/zinc/46/78/71/524467871.db2.gz PPDYUCYVQYNGTO-UHFFFAOYSA-N 0 0 473.551 2.340 1 0 JEAFRN CSCC[C@@H](NS(=O)(=O)c1ccc2c(c1)oc(=O)n2C)C(=O)N[C@H]1CCC[C@H](C)[C@H]1C ZINC000036092875 525555459 /nfs/dbraw/zinc/55/54/59/525555459.db2.gz XJKCUHPOVTWNNP-HDEZJCGLSA-N 0 0 469.629 2.472 1 0 JEAFRN O=C(COC(=O)C12C[C@H]3C[C@H](CC(O)(C3)C1)C2)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 ZINC000012470334 526906194 /nfs/dbraw/zinc/90/61/94/526906194.db2.gz APVBTUVPAOHBOA-WDXRGRCHSA-N 0 0 497.013 2.047 1 0 JEAFRN CC(=O)O[C@H]1C[C@H]2[C@@H](O)/C=C3\C[C@](C)(C(=O)[C@H](OC(C)=O)C(=C1C)C2(C)C)[C@@H](OC(C)=O)C[C@@H]3O ZINC000070454128 560048524 /nfs/dbraw/zinc/04/85/24/560048524.db2.gz JJNZROKUXHWIPI-MKSBNKCPSA-N 0 0 492.565 2.175 1 0 biogenic,in-vitro JEAFRN CC(=O)OCC1=CO[C@H](OC(=O)[C@@H](OC(C)=O)C(C)C)[C@H]2C1=C[C@@H](OC(=O)CC(C)C)[C@]21CO1 ZINC000014771183 571723384 /nfs/dbraw/zinc/72/33/84/571723384.db2.gz VSUJAXGURPSNJL-UXURVUHGSA-N 0 0 480.510 2.204 1 0 endogenous,in-man JEAFRN CC(=O)OCC1=CO[C@H](OC(=O)[C@@H](OC(C)=O)C(C)C)[C@H]2C1=C[C@H](OC(=O)CC(C)C)[C@]21CO1 ZINC000014771185 571723387 /nfs/dbraw/zinc/72/33/87/571723387.db2.gz VSUJAXGURPSNJL-AQTBKIRRSA-N 0 0 480.510 2.204 1 0 endogenous,in-man JEAFRN CN(C)C(=O)c1cccc(Oc2nc3c(c(Oc4cc(C(N)=[NH2+])ccc4[O-])n2)NC(=O)CN3)c1 ZINC000001545942 562921027 /nfs/dbraw/zinc/92/10/27/562921027.db2.gz DOZWXXUWHDLZMJ-UHFFFAOYSA-N 0 0 463.454 2.117 1 0 JEAFRN O=C1c2ccccc2C(=O)N1CCSC[C@H](CO)SCCN1C(=O)c2ccccc2C1=O ZINC000001860000 562923634 /nfs/dbraw/zinc/92/36/34/562923634.db2.gz OREAFLROAQETFC-HNNXBMFYSA-N 0 0 470.572 2.406 1 0 JEAFRN O=C([C@H]1CCCN(S(=O)(=O)c2cccc3nonc32)C1)N1CCN(c2ccccc2F)CC1 ZINC000002469269 562925516 /nfs/dbraw/zinc/92/55/16/562925516.db2.gz NYPRISWJAQBQBG-INIZCTEOSA-N 0 0 473.530 2.111 1 0 JEAFRN CC(C)Cn1c2sc(Cc3ccnc4ccccc34)c(C(=O)N3C[C@H](O)CO3)c2c(=O)n(C)c1=O ZINC000003842132 562929654 /nfs/dbraw/zinc/92/96/54/562929654.db2.gz FOUGTHXAKKBTGL-INIZCTEOSA-N 0 0 494.573 2.305 1 0 JEAFRN CCOCCCNC(=O)CN1C(=O)CSc2cc(S(=O)(=O)N3CCCCCC3)ccc21 ZINC000004034494 562931903 /nfs/dbraw/zinc/93/19/03/562931903.db2.gz KGGBOKWVMQLZJM-UHFFFAOYSA-N 0 0 469.629 2.233 3 0 JEAFRN COCCNC(=O)[C@H](c1ccc(F)cc1)N(C[C@H]1CCCO1)C(=O)CCC(=O)Nc1ccccn1 ZINC000004083261 562932233 /nfs/dbraw/zinc/93/22/33/562932233.db2.gz MPYQOHLGYAWDMJ-YKSBVNFPSA-N 0 0 486.544 2.451 3 0 JEAFRN CCOC(=O)c1sc(N)c(C(=O)OCC)c1COC(=O)[C@@H]1CC(=O)N(Cc2ccco2)C1 ZINC000004165706 562932645 /nfs/dbraw/zinc/93/26/45/562932645.db2.gz WUCOEZFSEHZONE-GFCCVEGCSA-N 0 0 464.496 2.369 3 0 JEAFRN CCOC(=O)CC[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCC(=O)OCC)C(=O)OCC ZINC000006002348 562936103 /nfs/dbraw/zinc/93/61/03/562936103.db2.gz LALHHNVMESHQTI-MOPGFXCFSA-N 0 0 494.541 2.016 1 0 JEAFRN O=C(NCc1cccnc1)[C@@H](NS(=O)(=O)c1ccc2c(c1)CCC(=O)N2)c1ccccc1 ZINC000006530963 562937444 /nfs/dbraw/zinc/93/74/44/562937444.db2.gz SAAIEGRYDQMLQS-QFIPXVFZSA-N 0 0 450.520 2.302 3 0 aggregator JEAFRN O=C(C1CCC(CNc2c(=O)c(=O)c2N2CCCCC2)CC1)N1CCN(c2ccccn2)CC1 ZINC000006530860 562937491 /nfs/dbraw/zinc/93/74/91/562937491.db2.gz NOMBHUGVIVEAMT-UHFFFAOYSA-N 0 0 465.598 2.235 3 0 aggregator JEAFRN O=C(NCc1cccnc1)[C@H](NS(=O)(=O)c1ccc2c(c1)CCC(=O)N2)c1ccccc1 ZINC000006530964 562937495 /nfs/dbraw/zinc/93/74/95/562937495.db2.gz SAAIEGRYDQMLQS-JOCHJYFZSA-N 0 0 450.520 2.302 3 0 aggregator JEAFRN O=C(NC[C@H]1COc2ccccc2O1)C1CCC(CNc2c(=O)c(=O)c2N2CCCCC2)CC1 ZINC000006577429 562937753 /nfs/dbraw/zinc/93/77/53/562937753.db2.gz MTLXDOWVXJDSMA-ACBHZAAOSA-N 0 0 467.566 2.447 3 0 JEAFRN O=C(NC[C@@H]1COc2ccccc2O1)C1CCC(CNc2c(=O)c(=O)c2N2CCCCC2)CC1 ZINC000006577430 562937777 /nfs/dbraw/zinc/93/77/77/562937777.db2.gz MTLXDOWVXJDSMA-CTWPCTMYSA-N 0 0 467.566 2.447 3 0 JEAFRN COc1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc4c(c3)oc(=O)n4C)C2)c(OC)c1 ZINC000008603600 562946004 /nfs/dbraw/zinc/94/60/04/562946004.db2.gz UAVPJBYBBBZXSU-CQSZACIVSA-N 0 0 475.523 2.188 3 0 JEAFRN COc1ccc(-n2c(=O)c3ccc(C(=O)NCCCN4CCCC4=O)cc3[nH]c2=S)cc1OC ZINC000008680791 562951110 /nfs/dbraw/zinc/95/11/10/562951110.db2.gz GVPOCOPTABJYAR-UHFFFAOYSA-N 0 0 482.562 2.434 1 0 JEAFRN CCOC(=O)c1ccc(NC(=O)C2CCC(CNc3c(=O)c(=O)c3N3CCOCC3)CC2)cc1 ZINC000009407294 562955972 /nfs/dbraw/zinc/95/59/72/562955972.db2.gz LNHPGMJXNGSPEX-UHFFFAOYSA-N 0 0 469.538 2.153 3 0 JEAFRN CCC(=O)N1CCc2cc(S(=O)(=O)CCC(=O)N3CCN(c4ccccc4)CC3)ccc21 ZINC000009677259 562956752 /nfs/dbraw/zinc/95/67/52/562956752.db2.gz ZUODNWNKVGHGGJ-UHFFFAOYSA-N 0 0 455.580 2.498 3 0 JEAFRN COC(=O)[C@@H]1N[C@@H]([C@@H](NC(=O)COc2ccccc2)C(=O)Nc2ccc(OC)cc2)SC1(C)C ZINC000012479030 562960207 /nfs/dbraw/zinc/96/02/07/562960207.db2.gz HSIDVVSJWXKYSZ-JAXLGGSGSA-N 0 0 487.578 2.180 3 0 JEAFRN COc1cccc(-c2ccc(=O)n(CC(=O)Nc3ccc(S(=O)(=O)NCC(C)C)cc3)n2)c1 ZINC000012881360 562961018 /nfs/dbraw/zinc/96/10/18/562961018.db2.gz VOINNENSNWFUNQ-UHFFFAOYSA-N 0 0 470.551 2.492 3 0 JEAFRN CSc1ccc(-c2ccc(S(=O)(=O)C[C@@H](CN3C(=O)NC(C)(C)C3=O)N(O)C=O)cc2)cc1 ZINC000013471920 562965661 /nfs/dbraw/zinc/96/56/61/562965661.db2.gz MMRISAVXAFHOJP-QGZVFWFLSA-N 0 0 491.591 2.396 1 0 JEAFRN CC1(C)NC(=O)N(C[C@H](CS(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)N(O)C=O)C1=O ZINC000013471927 562965685 /nfs/dbraw/zinc/96/56/85/562965685.db2.gz LSWGUPLJLWZCIM-OAHLLOKOSA-N 0 0 495.941 2.453 1 0 JEAFRN C/C=C\C(=O)Nc1cccc(C2=NO[C@@]3(C2)C[C@@H](C(N)=O)N(C(=O)c2ccc(OC)cc2)C3)c1 ZINC000013478575 562967192 /nfs/dbraw/zinc/96/71/92/562967192.db2.gz JTKVKSPDUIYYNV-ISOXNJLESA-N 0 0 462.506 2.473 3 0 JEAFRN CCNC(=O)COc1ccc(Cl)cc1CNC(=O)Cn1c(C)cc(C(F)(F)F)c(N)c1=O ZINC000013486977 562967556 /nfs/dbraw/zinc/96/75/56/562967556.db2.gz JQKOBXUFZNFPJS-UHFFFAOYSA-N 0 0 474.867 2.242 1 0 JEAFRN O=C(Cn1c(Cl)cnc(NCC(F)(F)c2cccc[n+]2[O-])c1=O)NCc1cccc(F)c1 ZINC000013489019 562968509 /nfs/dbraw/zinc/96/85/09/562968509.db2.gz XSUKLBOVICZUFB-UHFFFAOYSA-N 0 0 467.835 2.190 1 0 JEAFRN COc1ccccc1CNC(=O)Cn1c(Cl)cnc(NCC(F)(F)c2cccc[n+]2[O-])c1=O ZINC000013489016 562968512 /nfs/dbraw/zinc/96/85/12/562968512.db2.gz BIFSMJUBKPDJOT-UHFFFAOYSA-N 0 0 479.871 2.059 1 0 JEAFRN CC(C)[C@H](C(=O)NC[C@H]1CCCO1)N(C(=O)CNS(=O)(=O)c1ccccc1)C1CCCCC1 ZINC000013503287 562970457 /nfs/dbraw/zinc/97/04/57/562970457.db2.gz FVHBYUGXADUUFY-NFBKMPQASA-N 0 0 479.643 2.446 3 0 JEAFRN CCCOc1ccc(C(=O)N2CCC[C@H]2C(=O)N2CC[C@H]3[C@H]2[C@H](C)C(=O)N3C(=O)C2CC2)cc1 ZINC000013527844 562971846 /nfs/dbraw/zinc/97/18/46/562971846.db2.gz SQMISRFUDDTPPL-IRNNPGBSSA-N 0 0 467.566 2.464 1 0 JEAFRN CCCn1c2[nH]c(-c3cc(NC(=O)Cc4ccc5c(c4)OCO5)nn3C)nc2c(=O)n(CCC)c1=O ZINC000013559734 562975048 /nfs/dbraw/zinc/97/50/48/562975048.db2.gz IQVGXCPJELEFKC-UHFFFAOYSA-N 0 0 493.524 2.017 1 0 JEAFRN O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(C2=NS(=O)(=O)c3ccccc32)CC1 ZINC000013650152 562981107 /nfs/dbraw/zinc/98/11/07/562981107.db2.gz XIDRLFPVVOGYJF-UHFFFAOYSA-N 0 0 472.611 2.243 1 0 JEAFRN COc1ccc2c(c1)CCN1C(=O)[C@H]3CCC[C@@H]([C@@H]21)N3S(=O)(=O)Nc1ccc(OC)nc1 ZINC000013681457 562984130 /nfs/dbraw/zinc/98/41/30/562984130.db2.gz GWGHONLCHRTMPN-QKNQBKEWSA-N 0 0 458.540 2.118 1 0 JEAFRN 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