smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOC(=O)COc1cc(Br)c(C=C2C(=O)N(C)C(=O)N(C)C2=O)cc1OC ZINC000001100186 194024124 /nfs/dbraw/zinc/02/41/24/194024124.db2.gz OPGLTVUSXFIAMF-UHFFFAOYSA-N 0 0 455.261 1.833 50 10 JDCARN NS(=O)(=O)c1ccc(-c2ccc(/C=C3/SC(=S)N([C@@H]4CCS(=O)(=O)C4)C3=O)o2)cc1 ZINC000001793527 194141380 /nfs/dbraw/zinc/14/13/80/194141380.db2.gz KOTHBZNIJDYYPY-GFQQVXNGSA-N 0 0 484.602 1.982 50 10 JDCARN NS(=O)(=O)c1ccc(-c2ccc(/C=C3/SC(=S)N([C@H]4CCS(=O)(=O)C4)C3=O)o2)cc1 ZINC000003214571 194240270 /nfs/dbraw/zinc/24/02/70/194240270.db2.gz KOTHBZNIJDYYPY-RGZVIEDOSA-N 0 0 484.602 1.982 50 10 JDCARN CN1C(=O)N(C)C(=O)C2(Cc3cc(C=C4C(=O)OC(C)(C)OC4=O)ccc3N3CCC[C@H]32)C1=O ZINC000009252681 194635923 /nfs/dbraw/zinc/63/59/23/194635923.db2.gz RSQONKGSIAORBS-KRWDZBQOSA-N 0 0 467.478 1.468 50 10 JDCARN O=C(COC(=O)c1ccc2c(c1Cl)C(=O)c1ccccc1C2=O)N[C@@H]1CCS(=O)(=O)C1 ZINC000009612698 194818109 /nfs/dbraw/zinc/81/81/09/194818109.db2.gz SLFUAZQVPWRKDS-LLVKDONJSA-N 0 0 461.879 1.576 50 10 JDCARN COc1ccc(N2CCN(C(=O)COc3ccc(S(=O)(=O)N4CCOCC4)cc3)CC2)cc1 ZINC000009668653 194868319 /nfs/dbraw/zinc/86/83/19/194868319.db2.gz CXJTXIIWJAQISG-UHFFFAOYSA-N 0 0 475.567 1.444 50 10 JDCARN CCNc1nc2nnc(SCC(=O)NCCc3ccc(OC)c(OC)c3)n2c(NCC)n1 ZINC000012615256 195054839 /nfs/dbraw/zinc/05/48/39/195054839.db2.gz PPKJYRXUJFFFFL-UHFFFAOYSA-N 0 0 460.564 1.851 50 10 JDCARN CCOC(=O)C1=C(CS(=O)(=O)c2ccc(F)cc2)NC(=O)N[C@H]1c1ccc(O)c(O)c1 ZINC000009969302 195042472 /nfs/dbraw/zinc/04/24/72/195042472.db2.gz DIKVDUGTOLTBEU-SFHVURJKSA-N 0 0 450.444 1.882 50 10 JDCARN CCOC(=O)C1=C(CS(=O)(=O)c2ccc(F)cc2)NC(=O)N[C@@H]1c1ccc(O)c(O)c1 ZINC000009969301 195042542 /nfs/dbraw/zinc/04/25/42/195042542.db2.gz DIKVDUGTOLTBEU-GOSISDBHSA-N 0 0 450.444 1.882 50 10 JDCARN Cc1cccn2c(=O)c(/C=C3\SC(=S)N(CC(C)C)C3=O)c(N3CCN(CCO)CC3)nc12 ZINC000012779246 195123298 /nfs/dbraw/zinc/12/32/98/195123298.db2.gz KKLSEVFFACANEF-AQTBWJFISA-N 0 0 487.651 1.974 50 10 JDCARN CCOC(=O)CS(=O)(=O)c1ccc(C(=O)N2CCN(c3ccc(OC)cc3)CC2)cc1[N+](=O)[O-] ZINC000020664856 195198175 /nfs/dbraw/zinc/19/81/75/195198175.db2.gz CWWMMULCFBELLR-UHFFFAOYSA-N 0 0 491.522 1.903 50 10 JDCARN COc1ccc(N2CCN(C(=O)CN(C)S(=O)(=O)c3ccc4c(c3)CCCC(=O)N4)CC2)cc1 ZINC000020943151 195256372 /nfs/dbraw/zinc/25/63/72/195256372.db2.gz WLABFKDRHTXRBV-UHFFFAOYSA-N 0 0 486.594 1.939 50 10 JDCARN CN(C)c1ccc(CN2C(=O)CN(S(C)(=O)=O)C[C@]2(C)C(=O)NCc2ccccc2)cc1 ZINC000021528864 195307411 /nfs/dbraw/zinc/30/74/11/195307411.db2.gz ZXNHELJZDNYLAV-HSZRJFAPSA-N 0 0 458.584 1.432 50 10 JDCARN CN1CCCc2cc([C@@H](CNC(=O)C(=O)NCc3ccc4c(c3)OCO4)N3CCOCC3)ccc21 ZINC000021887032 195324965 /nfs/dbraw/zinc/32/49/65/195324965.db2.gz BNEBGSLPXPWOGK-JOCHJYFZSA-N 0 0 480.565 1.604 50 10 JDCARN CN1CCCc2cc([C@H](CNC(=O)C(=O)NCc3ccc4c(c3)OCO4)N3CCOCC3)ccc21 ZINC000021887034 195325014 /nfs/dbraw/zinc/32/50/14/195325014.db2.gz BNEBGSLPXPWOGK-QFIPXVFZSA-N 0 0 480.565 1.604 50 10 JDCARN CC(C)CCNC(=O)[C@@]1(C)Cn2nc(C(=O)NCc3ccc(N(C)C)cc3)cc2C(=O)N1C ZINC000021875973 519659993 /nfs/dbraw/zinc/65/99/93/519659993.db2.gz FXKVTHXXBGBILB-XMMPIXPASA-N 0 0 454.575 1.886 50 10 JDCARN CCOc1ccc(OCC(=O)NCCS(=O)(=O)N2CCN(c3ccc(OC)cc3)CC2)cc1 ZINC000008611431 521164405 /nfs/dbraw/zinc/16/44/05/521164405.db2.gz LIYAYZHPBZLNIN-UHFFFAOYSA-N 0 0 477.583 1.741 50 10 JDCARN CN(C)c1ccc(CNC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc4c(c3)oc(=O)n4C)C2)cc1 ZINC000008603728 522202668 /nfs/dbraw/zinc/20/26/68/522202668.db2.gz IMNWFRWXJAGZJS-KRWDZBQOSA-N 0 0 472.567 1.915 50 10 JDCARN COCCCN1C(=O)/C(=C/c2c(=O)n3ccccc3nc2N2CCN(C)CC2)SC1=S ZINC000008915460 523271899 /nfs/dbraw/zinc/27/18/99/523271899.db2.gz YGOOFNSBVWGKTP-PEZBUJJGSA-N 0 0 459.597 1.684 50 10 JDCARN COCCCN1C(=O)/C(=C\c2c(NCCOCCO)nc3ccc(C)cn3c2=O)SC1=S ZINC000033553097 523273059 /nfs/dbraw/zinc/27/30/59/523273059.db2.gz XNCINCZJBMRHGK-FOWTUZBSSA-N 0 0 478.596 1.661 50 10 JDCARN COCCCn1c(=O)c2ccccc2n(CC(=O)N2CCN(c3ccc(OC)cc3)CC2)c1=O ZINC000044841117 523497711 /nfs/dbraw/zinc/49/77/11/523497711.db2.gz MPKZKKVYQBLHNA-UHFFFAOYSA-N 0 0 466.538 1.557 50 10 JDCARN CN1CCCc2cc([C@@H](CNC(=O)C(=O)Nc3ccc4c(c3)OCCO4)N3CCOCC3)ccc21 ZINC000016838412 523864755 /nfs/dbraw/zinc/86/47/55/523864755.db2.gz NGFVKRZQLOVFKJ-JOCHJYFZSA-N 0 0 480.565 1.968 50 10 JDCARN CN1CCCc2cc([C@H](CNC(=O)C(=O)NCCc3ccccc3)N3CCOCC3)ccc21 ZINC000016838418 523865261 /nfs/dbraw/zinc/86/52/61/523865261.db2.gz HWVSLRHSWYLUMN-DEOSSOPVSA-N 0 0 450.583 1.917 50 10 JDCARN CN1CCCc2cc([C@H](CNC(=O)C(=O)Nc3ccc4c(c3)OCCO4)N3CCOCC3)ccc21 ZINC000016838414 523865337 /nfs/dbraw/zinc/86/53/37/523865337.db2.gz NGFVKRZQLOVFKJ-QFIPXVFZSA-N 0 0 480.565 1.968 50 10 JDCARN CN1CCc2cc([C@@H](CNS(=O)(=O)c3ccc4c(c3)OCCO4)N3CCOCC3)ccc21 ZINC000022735669 523998201 /nfs/dbraw/zinc/99/82/01/523998201.db2.gz CTHPNEMRYXYLPP-OAQYLSRUSA-N 0 0 459.568 1.802 50 10 JDCARN COc1ccc(CNC(=O)C(=O)NC[C@H](c2ccc3c(c2)CCN3C)N2CCOCC2)cc1 ZINC000022733979 524044696 /nfs/dbraw/zinc/04/46/96/524044696.db2.gz GXLRXCAGPNUBLB-HSZRJFAPSA-N 0 0 452.555 1.493 50 10 JDCARN COc1ccc(N2CCN(C(=O)CCn3c(=O)[nH]c4cc(OC)c(OC)cc4c3=O)CC2)cc1 ZINC000008592141 524409723 /nfs/dbraw/zinc/40/97/23/524409723.db2.gz PWVNNUJZMIJGSS-UHFFFAOYSA-N 0 0 468.510 1.455 50 10 JDCARN COc1ccc(N2CCN(CCNC(=O)Cn3cnc4c(nc5n4CCCCC5)c3=O)CC2)cc1 ZINC000021871342 524423902 /nfs/dbraw/zinc/42/39/02/524423902.db2.gz OYZFXHAQUOONEW-UHFFFAOYSA-N 0 0 479.585 1.266 50 10 JDCARN COc1ccc(N2CCN(S(=O)(=O)CCNC(=O)Cc3ccc(OC)c(OC)c3)CC2)cc1 ZINC000008611438 524429915 /nfs/dbraw/zinc/42/99/15/524429915.db2.gz DVJGGIFEVLYRNY-UHFFFAOYSA-N 0 0 477.583 1.523 50 10 JDCARN COc1ccc(N2CCN(S(=O)(=O)CCNC(=O)COc3ccccc3F)CC2)cc1 ZINC000008611434 524430039 /nfs/dbraw/zinc/43/00/39/524430039.db2.gz YMCZFBOPYCIPBM-UHFFFAOYSA-N 0 0 451.520 1.481 50 10 JDCARN COc1ccc(NC(=O)C(=O)NC[C@@H](c2ccc3c(c2)CCN3C)N2CCOCC2)cc1OC ZINC000022734116 524460573 /nfs/dbraw/zinc/46/05/73/524460573.db2.gz GWCPVMJCFWKKKU-NRFANRHFSA-N 0 0 468.554 1.824 50 10 JDCARN COc1ccc2ccc(O)c(CN3CCN(S(=O)(=O)[C@@H]4CCS(=O)(=O)C4)CC3)c2c1 ZINC000048300553 525648787 /nfs/dbraw/zinc/64/87/87/525648787.db2.gz VXXHHCZWERHCNQ-QGZVFWFLSA-N 0 0 454.570 1.189 50 10 JDCARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3cn(C)nc3C)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1 ZINC000000648966 553730226 /nfs/dbraw/zinc/73/02/26/553730226.db2.gz HYQQHBXXDHWBBE-JAORQVBISA-N 0 0 465.579 1.906 50 10 JDCARN CC1=NN(c2ccc(I)cc2)C(=O)C1=CNC12CN3CN(CN(C3)C1)C2 ZINC000000837974 553792578 /nfs/dbraw/zinc/79/25/78/553792578.db2.gz ZOSXJRRWDIJWSM-SOFYXZRVSA-N 0 0 464.311 1.045 50 10 JDCARN COc1ccc(N2CCN(S(=O)(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)CC2)cc1 ZINC000000922582 553856714 /nfs/dbraw/zinc/85/67/14/553856714.db2.gz OUXNJRUIUSNWAR-UHFFFAOYSA-N 0 0 465.597 1.991 50 10 JDCARN CC[C@@H](C)NC(=S)NCCc1cc2c(c(OC)c1C=C1C(=O)N(C)C(=O)N(C)C1=O)OCO2 ZINC000002103709 554044220 /nfs/dbraw/zinc/04/42/20/554044220.db2.gz XJQKGLQNXVOUMG-GFCCVEGCSA-N 0 0 476.555 1.663 50 10 biogenic JDCARN COc1cc(N2CN=c3s/c(=C4/c5cc(C)cc(C)c5NC4=O)c(=O)n3C2)cc(OC)c1OC ZINC000002349571 554160773 /nfs/dbraw/zinc/16/07/73/554160773.db2.gz AXPBFLKWYVUJMS-UZYVYHOESA-N 0 0 480.546 1.758 50 10 JDCARN COc1ccc(N2CCN(C(=O)Cc3ccc(S(=O)(=O)N4CCOCC4)s3)CC2)cc1 ZINC000002630725 554252913 /nfs/dbraw/zinc/25/29/13/554252913.db2.gz CSBLXXUMXFKTGK-UHFFFAOYSA-N 0 0 465.597 1.669 50 10 JDCARN COCCN1C(=O)/C(=C/c2cn(CC(=O)NC3CCCC3)c3ccccc23)C(=O)NC1=S ZINC000006288618 554527447 /nfs/dbraw/zinc/52/74/47/554527447.db2.gz SCLYEWWSZZQLHX-LDADJPATSA-N 0 0 454.552 1.973 50 10 JDCARN COc1ccc(N2CCN(C(=O)COC(=O)c3ccc(Cl)c(S(N)(=O)=O)c3)CC2)cc1 ZINC000008826214 554715649 /nfs/dbraw/zinc/71/56/49/554715649.db2.gz RPMNYKJQTAAIHS-UHFFFAOYSA-N 0 0 467.931 1.502 50 10 JDCARN CCOC(=O)C1=C(C)N=c2s/c(=C/c3cnn(C)c3)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1 ZINC000008843437 554740692 /nfs/dbraw/zinc/74/06/92/554740692.db2.gz PJTUVKGLMGLLOR-BUDOKORBSA-N 0 0 451.552 1.598 50 10 JDCARN CCOC(=O)C1=C(C)N=c2s/c(=C/c3cn(C)nc3C)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1 ZINC000008843445 554740728 /nfs/dbraw/zinc/74/07/28/554740728.db2.gz HYQQHBXXDHWBBE-PRWBYUBPSA-N 0 0 465.579 1.906 50 10 JDCARN COCCN1C(=O)/C(=C/c2c(NCCOCCO)nc3ccc(C)cn3c2=O)SC1=S ZINC000008858362 554755253 /nfs/dbraw/zinc/75/52/53/554755253.db2.gz INGKFZRDCAWCCC-PTNGSMBKSA-N 0 0 464.569 1.271 50 10 JDCARN COc1ccc(N2CCN(C(=O)C[C@@H]3C(=O)NCCN3C(=O)Nc3ccccc3)CC2)cc1 ZINC000008991497 554852676 /nfs/dbraw/zinc/85/26/76/554852676.db2.gz WYVYGBFUZCUOBX-OAQYLSRUSA-N 0 0 451.527 1.766 50 10 JDCARN COc1ccc(N2CCN(C(=O)C[C@H]3C(=O)NCCN3C(=O)c3ccccc3OC)CC2)cc1 ZINC000009096671 554895148 /nfs/dbraw/zinc/89/51/48/554895148.db2.gz HKPIOMNNSQPCOF-NRFANRHFSA-N 0 0 466.538 1.383 50 10 JDCARN COc1ccc(N2CCN(C(=O)C[C@@H]3C(=O)NCCN3C(=O)c3cccc([N+](=O)[O-])c3)CC2)cc1 ZINC000009096662 554895176 /nfs/dbraw/zinc/89/51/76/554895176.db2.gz BJFZDKMIDWIELP-OAQYLSRUSA-N 0 0 481.509 1.283 50 10 JDCARN COc1ccc(N2CCN(C(=O)C[C@H]3C(=O)NCCN3C(=O)c3cccc([N+](=O)[O-])c3)CC2)cc1 ZINC000009096663 554895185 /nfs/dbraw/zinc/89/51/85/554895185.db2.gz BJFZDKMIDWIELP-NRFANRHFSA-N 0 0 481.509 1.283 50 10 JDCARN CN(C)c1ccc(CN(C[C@@H]2CCCO2)C(=O)Cn2nc(C(N)=O)c3ccccc3c2=O)cc1 ZINC000009221333 554990360 /nfs/dbraw/zinc/99/03/60/554990360.db2.gz WNDMHAWQXCKFGM-IBGZPJMESA-N 0 0 463.538 1.769 50 10 JDCARN COc1ccc(N2CCN(C(=O)COC(=O)c3cc([N+](=O)[O-])ccc3NCCO)CC2)cc1 ZINC000009224316 554995869 /nfs/dbraw/zinc/99/58/69/554995869.db2.gz YAYKLTNTMAAJAI-UHFFFAOYSA-N 0 0 458.471 1.513 50 10 JDCARN CN1C(=O)N(C)C(=O)C2(Cc3cc(NC=C4C(=O)OC(C)(C)OC4=O)ccc3N3CCC[C@@H]32)C1=O ZINC000009253057 555028112 /nfs/dbraw/zinc/02/81/12/555028112.db2.gz ROJJFICFYWNORJ-QGZVFWFLSA-N 0 0 482.493 1.380 50 10 JDCARN COCCN1C(=O)NC(=O)[C@]2(Cc3ccccc3N3CCN(c4ccc(OC)cc4)C[C@@H]32)C1=O ZINC000009348343 555114691 /nfs/dbraw/zinc/11/46/91/555114691.db2.gz UCFBAGNHTPSGON-PXDATVDWSA-N 0 0 464.522 1.658 50 10 JDCARN Cc1c2ccc(O)c(O)c2oc(=O)c1CC(=O)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1 ZINC000009435312 555206193 /nfs/dbraw/zinc/20/61/93/555206193.db2.gz GULVEVUQDYPBJP-FQEVSTJZSA-N 0 0 480.473 1.566 50 10 JDCARN CCn1c(-c2ccc3c(c2)OCCO3)cnc1SCC(=O)c1c(N)n(C)c(=O)n(C)c1=O ZINC000009468595 555248699 /nfs/dbraw/zinc/24/86/99/555248699.db2.gz KQKUWDDGKWXMSX-UHFFFAOYSA-N 0 0 457.512 1.296 50 10 JDCARN COc1ccc(N2CCN(C(=O)COC(=O)/C(=C/c3ccccc3)n3nnnc3C)CC2)cc1 ZINC000009634184 555338845 /nfs/dbraw/zinc/33/88/45/555338845.db2.gz WSQOJQFGWKYXQO-JWGURIENSA-N 0 0 462.510 1.880 50 10 JDCARN COc1ccc(N2CCN(C(=O)COC(=O)CCN3C(=O)[C@@H]4CC=CC[C@H]4C3=O)CC2)cc1 ZINC000013146434 555345849 /nfs/dbraw/zinc/34/58/49/555345849.db2.gz NKIYNXUZULAZFV-WOJBJXKFSA-N 0 0 455.511 1.228 50 10 JDCARN COc1ccc(N2CCN(C(=O)c3cn(C)c4c3[nH]c(=O)n(-c3ccccc3)c4=O)CC2)cc1 ZINC000009651334 555362278 /nfs/dbraw/zinc/36/22/78/555362278.db2.gz ZORQPDITXQHWDT-UHFFFAOYSA-N 0 0 459.506 1.989 50 10 JDCARN COc1ccc(N2CCN(S(=O)(=O)CCNC(=O)/C=C/c3ccc4c(c3)OCO4)CC2)cc1 ZINC000009570080 555368277 /nfs/dbraw/zinc/36/82/77/555368277.db2.gz DPZYAKHLCKZMOA-YCRREMRBSA-N 0 0 473.551 1.705 50 10 JDCARN COc1cc(/C=C2\SC(=S)N(CCC(=O)NN3CCOCC3)C2=O)cc(OC)c1OC ZINC000013400216 555395452 /nfs/dbraw/zinc/39/54/52/555395452.db2.gz KFGBCUAOAXWRFT-VBKFSLOCSA-N 0 0 467.569 1.667 50 10 JDCARN COc1ccc(N2CCN([C@H](c3cccs3)[C@H](C)NC(=O)C(=O)N3CCOCC3)CC2)cc1 ZINC000009611884 555444058 /nfs/dbraw/zinc/44/40/58/555444058.db2.gz OZNSYTYQUULKTC-AVRDEDQJSA-N 0 0 472.611 1.984 50 10 JDCARN S=C(NN=c1nc(N2CCOCC2)nc(N2CCOCC2)[nH]1)Nc1cccc(Cl)c1 ZINC000009762059 555487227 /nfs/dbraw/zinc/48/72/27/555487227.db2.gz BRERVWLLVCTXAK-UHFFFAOYSA-N 0 0 450.956 1.512 50 10 JDCARN CCN1C(=O)/C(=C/c2c(=O)n3cccc(C)c3nc2N2CCN(CCO)CC2)SC1=S ZINC000020103127 555635563 /nfs/dbraw/zinc/63/55/63/555635563.db2.gz PFHBLEJKTORJMO-SSZFMOIBSA-N 0 0 459.597 1.338 50 10 JDCARN CC(=O)N1CCN(C(=O)C(=O)NC[C@H](c2ccc(N(C)C)cc2)N2CCc3ccccc32)CC1 ZINC000010188439 555644988 /nfs/dbraw/zinc/64/49/88/555644988.db2.gz XMLOUBPERYIIRT-XMMPIXPASA-N 0 0 463.582 1.663 50 10 JDCARN COc1ccc(/C=C2\SC(=S)N(CCC(=O)N(C)[C@H]3CCS(=O)(=O)C3)C2=O)cc1 ZINC000010232871 555657665 /nfs/dbraw/zinc/65/76/65/555657665.db2.gz YGXAJWXKAXSODG-HNDQUVLASA-N 0 0 454.595 1.932 50 10 JDCARN CCn1nccc1/C=c1/sc2n(c1=O)[C@@H](c1ccc(N(C)C)cc1)C(C(=O)OC)=C(C)N=2 ZINC000013959739 555662413 /nfs/dbraw/zinc/66/24/13/555662413.db2.gz WVLOMOXMFSZRCZ-ZPBCLNFZSA-N 0 0 451.552 1.691 50 10 JDCARN CS(=O)(=O)Oc1ccc(/C=C2/C(=N)N3C(=NC2=O)SN=C3S(C)(=O)=O)cc1Cl ZINC000020206309 555697293 /nfs/dbraw/zinc/69/72/93/555697293.db2.gz GUTPVOWEMKZVGX-CASMWYGASA-N 0 0 462.918 1.300 50 10 JDCARN CC(=O)Nc1ccc(S(=O)(=O)N[C@@H](C)C(=O)N(C)Cc2ccc(N3CCOCC3)cc2)cc1 ZINC000010906298 555746421 /nfs/dbraw/zinc/74/64/21/555746421.db2.gz PNBXHEUFMOFNHM-KRWDZBQOSA-N 0 0 474.583 1.807 50 10 JDCARN NC(=O)C[C@]1(C(=O)[O-])[NH2+][C@H](c2ccccc2O)[C@H]2C(=O)N(c3cccc4ccccc43)C(=O)[C@@H]21 ZINC000015276756 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JDCARN COc1ccc(N2CCN(C(=O)CCNC(=O)[C@H]3CC(=O)N(c4ccccc4)C3)CC2)cc1 ZINC000032103245 556417266 /nfs/dbraw/zinc/41/72/66/556417266.db2.gz KVHZSZBRZLMRQY-IBGZPJMESA-N 0 0 450.539 1.903 50 10 JDCARN COc1ccc(N2CCN(C(=O)COC(=O)c3c(C)oc(C)c3S(N)(=O)=O)CC2)cc1 ZINC000032928517 556545209 /nfs/dbraw/zinc/54/52/09/556545209.db2.gz ISTFBYSTLXFIIX-UHFFFAOYSA-N 0 0 451.501 1.058 50 10 JDCARN CCNc1nc2nnc(SCC(=O)N3CCN(CCc4ccccc4)CC3)n2c(NCC)n1 ZINC000032933185 556548468 /nfs/dbraw/zinc/54/84/68/556548468.db2.gz SDQDSMCWWGTXCG-UHFFFAOYSA-N 0 0 469.619 1.862 50 10 JDCARN COc1ccc(N2CCN([C@@H](CNC(=O)C(=O)NC[C@@H]3CCCO3)c3ccco3)CC2)cc1 ZINC000056946136 563206329 /nfs/dbraw/zinc/20/63/29/563206329.db2.gz IQTYCSKDJDARAX-SFTDATJTSA-N 0 0 456.543 1.563 50 10 JDCARN COc1ccc(N2CCN(Cc3nc4c(c(=O)[nH]c(=O)n4C)n3Cc3ccccc3F)CC2)cc1 ZINC000057015999 563206444 /nfs/dbraw/zinc/20/64/44/563206444.db2.gz QRLRSONBYKFNEI-UHFFFAOYSA-N 0 0 478.528 1.942 50 10 JDCARN 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/nfs/dbraw/zinc/20/63/49/563206349.db2.gz HBRZAGFXFCLPPK-IBGZPJMESA-N 0 0 460.531 1.003 50 10 JDCARN COc1ccc(N2CCN(Cc3nc4c(c(=O)[nH]c(=O)n4C)n3Cc3ccccc3)CC2)cc1 ZINC000057396008 563206523 /nfs/dbraw/zinc/20/65/23/563206523.db2.gz OCANQQDOFJVGLM-UHFFFAOYSA-N 0 0 460.538 1.802 50 10 JDCARN COc1ccc(N2CCN([C@@H](CNC(=O)C(=O)NCCCN3CCCC3=O)c3ccco3)CC2)cc1 ZINC000056946229 569593065 /nfs/dbraw/zinc/59/30/65/569593065.db2.gz ZIMDQOHSXKBPBG-QFIPXVFZSA-N 0 0 497.596 1.396 50 10 JDCARN COc1ccc(N2CCN(S(=O)(=O)c3cc(-c4ccc(=O)[nH]n4)ccc3OC)CC2)cc1 ZINC000064837148 569636909 /nfs/dbraw/zinc/63/69/09/569636909.db2.gz HHAXVSNCSZABNF-UHFFFAOYSA-N 0 0 456.524 1.965 50 10 JDCARN Cc1ccc2nc(N3CCN(CCO)CC3)c(/C=C3/SC(=S)N(C(C)C)C3=O)c(=O)n2c1 ZINC000033923601 569637720 /nfs/dbraw/zinc/63/77/20/569637720.db2.gz UOFQVDNWNXRPCP-SFQUDFHCSA-N 0 0 473.624 1.727 50 10 JDCARN COc1ccc(N2CCN(C(=O)CS(=O)(=O)c3ccc4c(c3)n(C)c(=O)n4C)CC2)cc1 ZINC000035531564 569700403 /nfs/dbraw/zinc/70/04/03/569700403.db2.gz UOLCJZYPKBOFJM-UHFFFAOYSA-N 0 0 458.540 1.008 50 10 JDCARN COc1ccc(OC)c(S(=O)(=O)NCC(=O)N(C)Cc2ccc(N3CCOCC3)cc2)c1 ZINC000089355888 569718124 /nfs/dbraw/zinc/71/81/24/569718124.db2.gz XGPRBGCQVISFCM-UHFFFAOYSA-N 0 0 463.556 1.477 50 10 JDCARN COc1ccc(N2CCN(c3nc(-c4cnc(N5CCN(C)CC5)nc4C)cc(=O)[nH]3)CC2)cc1 ZINC000036235703 569757639 /nfs/dbraw/zinc/75/76/39/569757639.db2.gz MOZYWCDTVNTQQF-UHFFFAOYSA-N 0 0 476.585 1.622 50 10 JDCARN CCCCN1C(=O)C(=CNC[C@@H]2c3c(cc4c(c3OC)OCO4)CCN2C)C(=O)NC1=S ZINC000100755802 569768960 /nfs/dbraw/zinc/76/89/60/569768960.db2.gz XPHVDJOWXHRHGU-YVGNARHYSA-N 0 0 460.556 1.470 50 10 biogenic JDCARN COc1ccc(N2CCN(C(=O)C[C@H]3NC(=O)N(Cc4ccc5c(c4)OCO5)C3=O)CC2)cc1 ZINC000036596989 569777396 /nfs/dbraw/zinc/77/73/96/569777396.db2.gz BMRCHIHMFAHQIR-LJQANCHMSA-N 0 0 466.494 1.788 50 10 JDCARN COc1ccc(N2CCN(C(=O)COC(=O)CCN3C(=O)[C@@H]4CC=CC[C@@H]4C3=O)CC2)cc1 ZINC000102129644 569809958 /nfs/dbraw/zinc/80/99/58/569809958.db2.gz NKIYNXUZULAZFV-BGYRXZFFSA-N 0 0 455.511 1.228 50 10 JDCARN O=C(COC(=O)CN1C(=O)[C@@H]2CC=CC[C@@H]2C1=O)Nc1cccc2c1C(=O)c1ccccc1C2=O ZINC000102768605 569823365 /nfs/dbraw/zinc/82/33/65/569823365.db2.gz KJXLIZNQEYTZJL-CALCHBBNSA-N 0 0 472.453 1.895 50 10 JDCARN COc1cccc([C@@H]2[NH2+][C@](C)(C(=O)[O-])[C@@H]3C(=O)N(c4ccc(NC(C)=O)cc4)C(=O)[C@@H]23)c1O ZINC000169777473 569872484 /nfs/dbraw/zinc/87/24/84/569872484.db2.gz PJDZMWGQPZQPEB-YDSTWLSQSA-N 0 0 453.451 1.653 50 10 JDCARN COCCN1C(=O)NC(=O)[C@]2(Cc3ccccc3N3CCN(c4ccc(OC)cc4)C[C@H]32)C1=O ZINC000229894899 570041823 /nfs/dbraw/zinc/04/18/23/570041823.db2.gz UCFBAGNHTPSGON-SQJMNOBHSA-N 0 0 464.522 1.658 50 10 JDCARN CCn1c(=O)c(=C2C=Cc3cc(OC)ccc3N2CC)sc1=C1SC(=S)N(N)C1=O ZINC000252668220 570091226 /nfs/dbraw/zinc/09/12/26/570091226.db2.gz DYZLNXSTAWDNQT-UHFFFAOYSA-N 0 0 460.606 1.442 50 10 JDCARN CCOC(=O)C1=C(C)N=c2sc(=Cc3cnn(C)c3)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1 ZINC000252672161 570092760 /nfs/dbraw/zinc/09/27/60/570092760.db2.gz PJTUVKGLMGLLOR-HXUWFJFHSA-N 0 0 451.552 1.598 50 10 JDCARN CCOC(=O)C1=C(C)N=c2sc(=Cc3cnn(C)c3)c(=O)n2[C@H]1c1ccc(N(C)C)cc1 ZINC000252672160 570092805 /nfs/dbraw/zinc/09/28/05/570092805.db2.gz PJTUVKGLMGLLOR-FQEVSTJZSA-N 0 0 451.552 1.598 50 10 JDCARN COc1cc(/C=C2\SC(N3CCN(S(=O)(=O)c4cnn(C)c4)CC3)=NC2=O)ccc1O ZINC000390834895 570185522 /nfs/dbraw/zinc/18/55/22/570185522.db2.gz NSEMNEIVGRYTPD-YVLHZVERSA-N 0 0 463.541 1.111 50 10 JDCARN COc1ccc(/C=C2\SC(N3CCN(S(=O)(=O)c4cnn(C)c4)CC3)=NC2=O)cc1O ZINC000390834826 570185531 /nfs/dbraw/zinc/18/55/31/570185531.db2.gz FSGUQAJHFFXGGA-YVLHZVERSA-N 0 0 463.541 1.111 50 10 JDCARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3cn(C)nc3C)c(=O)n2[C@H]1c1ccc(N(C)C)cc1 ZINC000000648964 193874789 /nfs/dbraw/zinc/87/47/89/193874789.db2.gz HYQQHBXXDHWBBE-JCAJYURWSA-N 0 0 465.579 1.906 50 10 JDCARN CCn1cc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(N(C)C)cc2)C(C(=O)OC)=C(C)N=3)c(C)n1 ZINC000001003074 194001538 /nfs/dbraw/zinc/00/15/38/194001538.db2.gz BFQSLICMSQAZPW-SRKIZSPNSA-N 0 0 465.579 1.999 50 10 JDCARN O=C1/C(=C\c2c(=O)n3ccccc3nc2N2CCOCC2)SC(=S)N1C[C@H]1CCCO1 ZINC000001084347 194020841 /nfs/dbraw/zinc/02/08/41/194020841.db2.gz QVDKACPSONYVOT-RGHBXIHOSA-N 0 0 458.565 1.911 50 10 JDCARN CCOC(=O)N1CCN(c2nc3ccccn3c(=O)c2/C=C2\SC(=S)N(C)C2=O)CC1 ZINC000001447011 194122894 /nfs/dbraw/zinc/12/28/94/194122894.db2.gz OLZQHRYVDIWSNB-OWBHPGMISA-N 0 0 459.553 1.804 50 10 JDCARN COc1ccc(N2CCN(C(=O)[C@H]3C[C@@H](O)CN3S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)cc1 ZINC000008687812 194477661 /nfs/dbraw/zinc/47/76/61/194477661.db2.gz WAXQLIVNBODIIL-WIYYLYMNSA-N 0 0 490.538 1.076 50 10 JDCARN C[C@H](OC(=O)CCn1cnc2c(cnn2C)c1=O)C(=O)Nc1cccc2c1C(=O)c1ccccc1C2=O ZINC000009113960 194533650 /nfs/dbraw/zinc/53/36/50/194533650.db2.gz GKXOJCAANPFPNH-AWEZNQCLSA-N 0 0 499.483 1.866 50 10 JDCARN COc1ccc(N2CCN(C(=O)CN(c3ccc(OC)c(OC)c3)S(C)(=O)=O)CC2)cc1 ZINC000009246677 194632129 /nfs/dbraw/zinc/63/21/29/194632129.db2.gz RCVKVCOJAVXADX-UHFFFAOYSA-N 0 0 463.556 1.827 50 10 JDCARN CCN(CC)S(=O)(=O)c1ccc(C(=O)NCC(=O)N2CCN(c3ccc(OC)cc3)CC2)cc1 ZINC000009913445 195022682 /nfs/dbraw/zinc/02/26/82/195022682.db2.gz RGVLQEBQHRQHNN-UHFFFAOYSA-N 0 0 488.610 1.804 50 10 JDCARN CC(=O)O[C@@H]1[C@H](N2CCOCC2)c2c(O)c(/C=C/C(=O)N3CCOCC3)ccc2OC1(C)C ZINC000020805077 195228289 /nfs/dbraw/zinc/22/82/89/195228289.db2.gz HGDOEHXCRQGKOA-QAMVVPEXSA-N 0 0 460.527 1.740 50 10 biogenic JDCARN COc1ccc(N2CCN(C(=O)CCn3nc(C)c(S(=O)(=O)N4CCOCC4)c3C)CC2)cc1 ZINC000021029990 195269636 /nfs/dbraw/zinc/26/96/36/195269636.db2.gz YTJLMCXQQGIREG-UHFFFAOYSA-N 0 0 491.614 1.268 50 10 JDCARN CN(C)c1ccc(CN2C(=O)CN(S(C)(=O)=O)C[C@@]2(C)C(=O)NCc2ccccc2)cc1 ZINC000021528863 195307465 /nfs/dbraw/zinc/30/74/65/195307465.db2.gz ZXNHELJZDNYLAV-QHCPKHFHSA-N 0 0 458.584 1.432 50 10 JDCARN Cc1ccc(CNC(=O)[C@]2(C)CN(S(C)(=O)=O)CC(=O)N2Cc2ccc(N(C)C)cc2)cc1 ZINC000021529189 195307838 /nfs/dbraw/zinc/30/78/38/195307838.db2.gz QDYOEROVTVNJKG-DEOSSOPVSA-N 0 0 472.611 1.740 50 10 JDCARN COCCn1c(=O)c2sccc2n(CC(=O)N2CCN(c3ccc(OC)cc3)CC2)c1=O ZINC000057485972 195344200 /nfs/dbraw/zinc/34/42/00/195344200.db2.gz FQERCMCJPHTUOP-UHFFFAOYSA-N 0 0 458.540 1.229 50 10 JDCARN CC(=O)Nc1ccc(NC(=O)C(=O)NC[C@H](c2ccc(N(C)C)cc2)N2CCOCC2)cc1 ZINC000022998919 519721184 /nfs/dbraw/zinc/72/11/84/519721184.db2.gz QSTNMWGMFKNFLO-JOCHJYFZSA-N 0 0 453.543 1.839 50 10 JDCARN CC1=NN(c2ccc(C)c(C)c2)C(=O)C1=CNc1ccc(S(=O)(=O)N(CCO)CCO)cc1 ZINC000095470970 520893748 /nfs/dbraw/zinc/89/37/48/520893748.db2.gz HMVPGNXHFMGNCN-PXLXIMEGSA-N 0 0 472.567 1.997 50 10 JDCARN CCN(CC)c1ccc([C@@H]2C(C(=O)OC)=C(C)N=c3s/c(=C/c4cnn(C)c4)c(=O)n32)cc1 ZINC000022575946 520921676 /nfs/dbraw/zinc/92/16/76/520921676.db2.gz NGBGROZKBFBYAX-PRWBYUBPSA-N 0 0 465.579 1.988 50 10 JDCARN CCOc1ccc(CC(=O)NCCS(=O)(=O)N2CCN(c3ccc(OC)cc3)CC2)cc1 ZINC000008611441 520936544 /nfs/dbraw/zinc/93/65/44/520936544.db2.gz GWGLEVFKZVGXCO-UHFFFAOYSA-N 0 0 461.584 1.905 50 10 JDCARN CCOc1ccc2c(c1)/C(=c1/sc3n(c1=O)CN(c1ccc(OC)c(OC)c1)CN=3)C(=O)N2 ZINC000002342791 521286774 /nfs/dbraw/zinc/28/67/74/521286774.db2.gz UORYTFZSULUOJY-VXPUYCOJSA-N 0 0 466.519 1.532 50 10 JDCARN CCN1C(=O)/C(=C/c2c(=O)n3cc(C)ccc3nc2N2CCN(CCO)CC2)SC1=S ZINC000020103358 521510098 /nfs/dbraw/zinc/51/00/98/521510098.db2.gz GCIINRLEGGGBJJ-VBKFSLOCSA-N 0 0 459.597 1.338 50 10 JDCARN CCOCCCN1C(=O)/C(=C/c2c(NCCOCCO)nc3ccccn3c2=O)SC1=S ZINC000008858058 521705264 /nfs/dbraw/zinc/70/52/64/521705264.db2.gz HEVCYOXTMITXNS-PEZBUJJGSA-N 0 0 478.596 1.743 50 10 JDCARN COc1cc(/C=C2\SC(=S)N(CC(=O)NCCCN3CCOCC3)C2=O)cc(OC)c1OC ZINC000033414089 521975070 /nfs/dbraw/zinc/97/50/70/521975070.db2.gz HIXGGUUAGAAGFF-AQTBWJFISA-N 0 0 495.623 1.752 50 10 JDCARN COCCCN1C(=O)/C(=C\c2c(N3CCC(C(N)=O)CC3)nc3ccccn3c2=O)SC1=S ZINC000033364029 523272006 /nfs/dbraw/zinc/27/20/06/523272006.db2.gz SSUKLOUFNMQAAN-DTQAZKPQSA-N 0 0 487.607 1.634 50 10 JDCARN CCn1cnc(S(=O)(=O)N2CCC(C(=O)N3CCN(c4ccc(OC)cc4)CC3)CC2)c1 ZINC000064957517 523564345 /nfs/dbraw/zinc/56/43/45/523564345.db2.gz QZEMKGVEHGPZAD-UHFFFAOYSA-N 0 0 461.588 1.661 50 10 JDCARN CN1CCCc2cc([C@@H](CNC(=O)C(=O)NCCc3ccccc3)N3CCOCC3)ccc21 ZINC000016838416 523864450 /nfs/dbraw/zinc/86/44/50/523864450.db2.gz HWVSLRHSWYLUMN-XMMPIXPASA-N 0 0 450.583 1.917 50 10 JDCARN CN1CCc2cc([C@H](CNS(=O)(=O)c3ccc4c(c3)OCCO4)N3CCOCC3)ccc21 ZINC000022735672 523999645 /nfs/dbraw/zinc/99/96/45/523999645.db2.gz CTHPNEMRYXYLPP-NRFANRHFSA-N 0 0 459.568 1.802 50 10 JDCARN CN1c2ccc(S(=O)(=O)N3CCOCC3)cc2/C(=C/c2cn(CC(N)=O)c3ccccc23)C1=O ZINC000008777994 524033165 /nfs/dbraw/zinc/03/31/65/524033165.db2.gz KPIZMWVBXHGCGG-NDENLUEZSA-N 0 0 480.546 1.665 50 10 JDCARN COc1ccc(N(CCC(N)=O)CC(=O)N2CCN(S(=O)(=O)c3ccccc3Cl)CC2)cc1 ZINC000008725961 524366854 /nfs/dbraw/zinc/36/68/54/524366854.db2.gz QUHVFGUZNKJWLM-UHFFFAOYSA-N 0 0 495.001 1.564 50 10 JDCARN COc1ccc(N2CCN(C(=O)Cn3ccn(-c4ccccc4OC)c(=O)c3=O)CC2)cc1 ZINC000067256439 524415685 /nfs/dbraw/zinc/41/56/85/524415685.db2.gz 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CN(C)c1ccc(CNC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)NC(=O)CO4)CC2)cc1 ZINC000064921452 569645601 /nfs/dbraw/zinc/64/56/01/569645601.db2.gz PAMQOPLOZMTHFB-UHFFFAOYSA-N 0 0 472.567 1.801 50 10 JDCARN Cc1cccn2c(=O)c(/C=C3/SC(=S)N(C[C@H]4CCCO4)C3=O)c(NCCOCCO)nc12 ZINC000034871727 569668444 /nfs/dbraw/zinc/66/84/44/569668444.db2.gz SBNDAZXQAWPEJR-YHZJOHHESA-N 0 0 490.607 1.804 50 10 JDCARN CCOc1ccc(-n2ccn(CC(=O)N3CCN(c4ccc(OC)cc4)CC3)c(=O)c2=O)cc1 ZINC000067256126 569682203 /nfs/dbraw/zinc/68/22/03/569682203.db2.gz FTRVUDWMNAELHC-UHFFFAOYSA-N 0 0 464.522 1.755 50 10 JDCARN COc1ccc(N2CCN(Cc3cc(=O)c(OCC(=O)N4CCNC(=O)C4)co3)CC2)cc1 ZINC000079493946 569707644 /nfs/dbraw/zinc/70/76/44/569707644.db2.gz AEJWJOLYVWYLBA-UHFFFAOYSA-N 0 0 456.499 1.148 50 10 JDCARN CCn1c(=O)c(C(=O)CN2CCN(c3ccc(OC)cc3)CC2)c(N)n(Cc2ccccc2)c1=O ZINC000036405676 569775427 /nfs/dbraw/zinc/77/54/27/569775427.db2.gz MSWJNICHXAJJCF-UHFFFAOYSA-N 0 0 477.565 1.674 50 10 JDCARN CCn1c(=O)/c(=C2\C=Cc3cc(OC)ccc3N2CC)s/c1=C1\SC(=S)N(N)C1=O 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/nfs/dbraw/zinc/02/08/30/194020830.db2.gz QVDKACPSONYVOT-QXPQOBGOSA-N 0 0 458.565 1.911 50 10 JDCARN COc1ccc(N2CCN(c3nc4c(c(=O)n(C)c(=O)n4C)n3Cc3ccccc3)CC2)cc1 ZINC000002440209 194161332 /nfs/dbraw/zinc/16/13/32/194161332.db2.gz XHPKMOIQVIRHNF-UHFFFAOYSA-N 0 0 460.538 1.817 50 10 JDCARN Cc1cccn2c(=O)c(/C=C3\SC(=S)N(CCC(=O)[O-])C3=O)c(N3CCN(C)CC3)nc12 ZINC000002520569 194162188 /nfs/dbraw/zinc/16/21/88/194162188.db2.gz JSIRXCNKEOPEBU-QINSGFPZSA-N 0 0 473.580 1.431 50 10 JDCARN O=C1c2ccccc2C(=O)C12SC[C@@H]1C(=O)N3[C@H](CSC34C(=O)c3ccccc3C4=O)C(=O)N12 ZINC000003129319 194229332 /nfs/dbraw/zinc/22/93/32/194229332.db2.gz GBYAWPJNMFAKDJ-HZPDHXFCSA-N 0 0 490.518 1.439 50 10 JDCARN CCN1C(=O)C(=Cc2cn(CC(=O)N3CCOCC3)c3ccccc23)C(=O)N(CC)C1=S ZINC000004106843 194378397 /nfs/dbraw/zinc/37/83/97/194378397.db2.gz ZTTMREHCAGOZLI-UHFFFAOYSA-N 0 0 454.552 1.879 50 10 JDCARN C[C@@H](OC(=O)CCn1cnc2c(cnn2C)c1=O)C(=O)Nc1cccc2c1C(=O)c1ccccc1C2=O ZINC000009113961 194533837 /nfs/dbraw/zinc/53/38/37/194533837.db2.gz GKXOJCAANPFPNH-CQSZACIVSA-N 0 0 499.483 1.866 50 10 JDCARN Cc1cc(C(=O)COC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)c(C)n1-c1ccc(C)c(C)c1 ZINC000009127511 194554270 /nfs/dbraw/zinc/55/42/70/194554270.db2.gz QLTCJSLFWGPXLP-UHFFFAOYSA-N 0 0 477.521 1.884 50 10 JDCARN Cc1cc(C(=O)CN2CCC[C@H](C(=O)N3CCOCC3)C2)c(C)n1-c1ccc(S(N)(=O)=O)cc1 ZINC000012609816 195053902 /nfs/dbraw/zinc/05/39/02/195053902.db2.gz HKCOTHVUJHUIBD-IBGZPJMESA-N 0 0 488.610 1.495 50 10 JDCARN COc1ccc(N2CCN(S(=O)(=O)CCNC(=O)c3ccc(C)c([N+](=O)[O-])c3)CC2)cc1 ZINC000020604433 195180497 /nfs/dbraw/zinc/18/04/97/195180497.db2.gz CMOADKIPECKPNJ-UHFFFAOYSA-N 0 0 462.528 1.794 50 10 JDCARN CC(=O)O[C@H]1[C@H](N2CCOCC2)c2c(O)c(/C=C/C(=O)N3CCOCC3)ccc2OC1(C)C ZINC000020805080 195228317 /nfs/dbraw/zinc/22/83/17/195228317.db2.gz HGDOEHXCRQGKOA-HFXRWLNHSA-N 0 0 460.527 1.740 50 10 biogenic JDCARN CC(=O)O[C@H]1[C@@H](N2CCOCC2)c2c(O)c(/C=C/C(=O)N3CCOCC3)ccc2OC1(C)C ZINC000020805073 195228386 /nfs/dbraw/zinc/22/83/86/195228386.db2.gz HGDOEHXCRQGKOA-PIWTZRCISA-N 0 0 460.527 1.740 50 10 biogenic JDCARN COc1ccc(N2CCN(C(=O)CCNS(=O)(=O)c3ccc4[nH]c(=O)oc4c3)CC2)cc1 ZINC000020994468 195263438 /nfs/dbraw/zinc/26/34/38/195263438.db2.gz JNNLFUZMRWBLEH-UHFFFAOYSA-N 0 0 460.512 1.147 50 10 JDCARN COc1ccc(N2CCN(CCNC(=O)Cn3ncc4c5ccccc5[nH]c4c3=O)CC2)cc1 ZINC000057996211 195361643 /nfs/dbraw/zinc/36/16/43/195361643.db2.gz UHXPRVVEMDWQDG-UHFFFAOYSA-N 0 0 460.538 1.825 50 10 JDCARN COc1ccc(N2CCN(C(=O)COC(=O)/C(=C\c3ccccc3)n3nnnc3C)CC2)cc1 ZINC000096506680 130112731 /nfs/dbraw/zinc/11/27/31/130112731.db2.gz WSQOJQFGWKYXQO-CJLVFECKSA-N 0 0 462.510 1.880 50 10 JDCARN CCN(CC)c1ccc([C@H]2C(C(=O)OC)=C(C)N=c3s/c(=C/c4cnn(C)c4)c(=O)n32)cc1 ZINC000022575951 520924649 /nfs/dbraw/zinc/92/46/49/520924649.db2.gz NGBGROZKBFBYAX-SRKIZSPNSA-N 0 0 465.579 1.988 50 10 JDCARN CCOC(=O)c1ccc(NC(=O)[C@@H]2C=C([O-])NC(N3CCN(c4ccc(OC)cc4)CC3)=[NH+]2)cc1 ZINC000008758211 521508127 /nfs/dbraw/zinc/50/81/27/521508127.db2.gz ZIOFMPLHTLHOFZ-NRFANRHFSA-N 0 0 479.537 1.877 50 10 JDCARN CCS(=O)(=O)C1=NN2C(=NC(=O)/C(=C/c3ccc(OS(C)(=O)=O)c(OC)c3)C2=N)S1 ZINC000020208360 521629447 /nfs/dbraw/zinc/62/94/47/521629447.db2.gz NUTAQUIESQSOOF-DNKAYRMDSA-N 0 0 472.526 1.045 50 10 JDCARN CN(C)c1ccc(CNC(=O)C2CCN(c3ncccc3S(=O)(=O)N3CCOCC3)CC2)cc1 ZINC000033301106 522184869 /nfs/dbraw/zinc/18/48/69/522184869.db2.gz KTSSMHSAQWUPQP-UHFFFAOYSA-N 0 0 487.626 1.701 50 10 JDCARN CN(C)c1ccc([C@H](CNC(=O)C(=O)Nc2ccc3c(c2)OCCO3)N2CCOCC2)cc1 ZINC000022998937 522246839 /nfs/dbraw/zinc/24/68/39/522246839.db2.gz BBLUNPGRULDCFW-FQEVSTJZSA-N 0 0 454.527 1.652 50 10 JDCARN CC[C@H](C)N1C(=O)/C(=C\c2c(=O)n3ccccc3nc2N2CCN(CCO)CC2)SC1=S ZINC000035074011 523946507 /nfs/dbraw/zinc/94/65/07/523946507.db2.gz AQBKPVZAVRBXGD-JEFCNZTNSA-N 0 0 473.624 1.809 50 10 JDCARN COCCNc1nc2ccc(C)cn2c(=O)c1/C=C1/SC(=S)N([C@@H]2CCS(=O)(=O)C2)C1=O ZINC000002825053 523966382 /nfs/dbraw/zinc/96/63/82/523966382.db2.gz LRGVZFHSISBFQY-GULXKOIASA-N 0 0 494.620 1.450 50 10 JDCARN COc1ccc(N2CCN(C(=O)COC(=O)C[C@@H](NC(N)=O)c3ccccc3C)CC2)cc1 ZINC000040072540 524412682 /nfs/dbraw/zinc/41/26/82/524412682.db2.gz OTAUQMKMFZOKGN-OAQYLSRUSA-N 0 0 454.527 1.995 50 10 JDCARN COc1ccc(N2CCN(S(=O)(=O)CCNC(=O)[C@@H]3CC(=O)N(c4ccccc4)C3)CC2)cc1 ZINC000008611490 524428724 /nfs/dbraw/zinc/42/87/24/524428724.db2.gz ARVAQXNVIZWSMU-LJQANCHMSA-N 0 0 486.594 1.316 50 10 JDCARN COc1ccc(N2CCN([C@H](CNC(=O)C(=O)NCc3ccccn3)c3cccnc3)CC2)cc1 ZINC000020485660 524435043 /nfs/dbraw/zinc/43/50/43/524435043.db2.gz DLJXHNJUHCBGJH-XMMPIXPASA-N 0 0 474.565 1.781 50 10 JDCARN O=C(Cn1cc(C=C2C(=O)NC(=S)N(Cc3ccco3)C2=O)c2ccccc21)N1CCOCC1 ZINC000016266339 527364017 /nfs/dbraw/zinc/36/40/17/527364017.db2.gz PAFIWCFDXDXKQB-UNOMPAQXSA-N 0 0 478.530 1.920 50 10 JDCARN O=c1/c(=C/c2ccc(I)o2)sc2n1CN(c1ccc3c(c1)OCO3)CN=2 ZINC000001181207 553928776 /nfs/dbraw/zinc/92/87/76/553928776.db2.gz FCJFXUUFAFCLSU-NSIKDUERSA-N 0 0 481.271 1.720 50 10 JDCARN CC[C@H](C)NC(=S)NCCc1cc2c(c(OC)c1C=C1C(=O)N(C)C(=O)N(C)C1=O)OCO2 ZINC000002103712 554044206 /nfs/dbraw/zinc/04/42/06/554044206.db2.gz XJQKGLQNXVOUMG-LBPRGKRZSA-N 0 0 476.555 1.663 50 10 biogenic JDCARN COc1c2c(cc3c1[C@H](CNC=C1C(=O)NC(=S)N(Cc4ccccc4)C1=O)N(C)CC3)OCO2 ZINC000002145597 554066424 /nfs/dbraw/zinc/06/64/24/554066424.db2.gz ZJTGPMQFTPEPJV-RLGUWMIQSA-N 0 0 494.573 1.870 50 10 JDCARN COc1cc(/C=c2\sc3n(c2=O)CN(c2ccc4c(c2)OCO4)CN=3)cc(OC)c1OC ZINC000002245762 554111129 /nfs/dbraw/zinc/11/11/29/554111129.db2.gz KVMBSXLCLJJLHH-UWVJOHFNSA-N 0 0 455.492 1.548 50 10 JDCARN COC(=O)CCCN1C(=O)/C(=C2\SC(=S)N(CCCC(=O)OC)C2=O)SC1=S ZINC000002282971 554131668 /nfs/dbraw/zinc/13/16/68/554131668.db2.gz XPXZXTICGOUOOC-VAWYXSNFSA-N 0 0 462.596 1.825 50 10 JDCARN COc1cc(N2CN=c3s/c(=C\c4cccc([N+](=O)[O-])c4)c(=O)n3C2)cc(OC)c1OC ZINC000002361314 554165946 /nfs/dbraw/zinc/16/59/46/554165946.db2.gz IYSZDPUOCIGTJL-LSCVHKIXSA-N 0 0 456.480 1.727 50 10 JDCARN COCCN1C(=O)/C(=C/c2c(N3CCC(C(N)=O)CC3)nc3ccccn3c2=O)SC1=S ZINC000002370861 554170308 /nfs/dbraw/zinc/17/03/08/554170308.db2.gz NNPCFNFLHBPRPX-QINSGFPZSA-N 0 0 473.580 1.244 50 10 JDCARN COCCN1C(=O)/C(=C/c2c(=O)n3cccc(C)c3nc2N2CCN(C)CC2)SC1=S ZINC000002388417 554178550 /nfs/dbraw/zinc/17/85/50/554178550.db2.gz SJHWXHPOBCDURK-SSZFMOIBSA-N 0 0 459.597 1.602 50 10 JDCARN COC(=O)COc1cc(Br)c(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc1OC ZINC000003350139 554456191 /nfs/dbraw/zinc/45/61/91/554456191.db2.gz OJJXMYRROXEFCV-UHFFFAOYSA-N 0 0 457.302 1.608 50 10 JDCARN CCOC(=O)C1=C(C)N=c2s/c(=C/c3cn(C)nc3C)c(=O)n2[C@H]1c1ccc(N(C)C)cc1 ZINC000008843446 554740731 /nfs/dbraw/zinc/74/07/31/554740731.db2.gz HYQQHBXXDHWBBE-SRKIZSPNSA-N 0 0 465.579 1.906 50 10 JDCARN COC(=O)CC1=NN(c2ccccc2)C(=O)C1=C(C)NCCc1ccc(S(N)(=O)=O)cc1 ZINC000009059732 554878436 /nfs/dbraw/zinc/87/84/36/554878436.db2.gz BLSZQFUKBDSMLM-QNGOZBTKSA-N 0 0 456.524 1.706 50 10 JDCARN 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