smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(CNC(=O)CCN2CCN(c3ncccc3C#N)CC2)cc1 ZINC000065403747 136163811 /nfs/dbraw/zinc/16/38/11/136163811.db2.gz OSDVFMLKKOJYEG-UHFFFAOYSA-N 0 1 379.464 1.790 50 30 GDEAMN COc1ccccc1-c1n[nH]c(NC(=O)[C@@H]2CCCN(S(C)(=O)=O)C2)n1 ZINC000058218622 524277122 /nfs/dbraw/zinc/27/71/22/524277122.db2.gz QXGPIDHMXJNOBK-LLVKDONJSA-N 0 1 379.442 1.740 50 30 GDEAMN O=C(c1cccs1)C1C(=O)C(=O)N(CCOCCO)[C@H]1c1cccc(O)c1 ZINC000102558765 526952196 /nfs/dbraw/zinc/95/21/96/526952196.db2.gz OCZMGLCXHPVKTE-UYTDBDHRSA-N 0 1 389.429 1.884 50 30 GDEAMN CN(C)[C@H]1CCN(S(=O)(=O)c2cccc(C(=O)N3CCC(C#N)CC3)c2)C1 ZINC000215291554 570286819 /nfs/dbraw/zinc/28/68/19/570286819.db2.gz MHDODOIHZBSMPZ-KRWDZBQOSA-N 0 1 390.509 1.387 50 30 GDEAMN Cc1[nH]c(CN2CCC[C@@H](c3nnc(CN4CCOCC4)n3C)C2)cc1C#N ZINC000426552082 533611312 /nfs/dbraw/zinc/61/13/12/533611312.db2.gz WVEUNGAXIXQBRN-MRXNPFEDSA-N 0 1 383.500 1.535 50 30 GDEAMN NC(=O)c1ccccc1OCC#CCNS(=O)(=O)c1c(F)cccc1F ZINC000090743993 570414598 /nfs/dbraw/zinc/41/45/98/570414598.db2.gz CBGMKIIQOFRERF-UHFFFAOYSA-N 0 1 380.372 1.424 50 30 GDEAMN CC1=C(C(=O)N2CCCN(Cc3ccc(C#N)cc3)CC2)Cn2ncnc2N1C ZINC000170597760 570856172 /nfs/dbraw/zinc/85/61/72/570856172.db2.gz WZNFSCVOGMTIEB-UHFFFAOYSA-N 0 1 391.479 1.608 50 30 GDEAMN C/C(Cl)=C/Cn1c(NN=Cc2ccccc2O)nc2c1c(=O)[nH]c(=O)n2C ZINC000004696891 204065236 /nfs/dbraw/zinc/06/52/36/204065236.db2.gz AZNXOTHRFFWTTN-SYBXNMHVSA-N 0 1 388.815 1.718 50 30 GDEAMN CC(=O)N1CCN(C[C@@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@]5(CO5)[C@@H]4C[C@H]23)CC1 ZINC000082051259 205079639 /nfs/dbraw/zinc/07/96/39/205079639.db2.gz DWCCFNDVHQOIKI-WHHPXKAQSA-N 0 1 376.497 1.678 50 30 biogenic GDEAMN COc1ccc2nc(-c3cc4n(n3)CCN(c3ncc(C#N)c(N)n3)C4)[nH]c2c1 ZINC000067841203 205263143 /nfs/dbraw/zinc/26/31/43/205263143.db2.gz YDGCVYREBUCQSU-UHFFFAOYSA-N 0 1 387.407 1.699 50 30 GDEAMN COC(=O)c1ccc(S(=O)(=O)NCC#CCN(C)Cc2ccccc2)cc1 ZINC000090590670 522152807 /nfs/dbraw/zinc/15/28/07/522152807.db2.gz JDSNSMMMPTUODM-UHFFFAOYSA-N 0 1 386.473 1.887 50 30 GDEAMN C#CCNS(=O)(=O)c1cccc(C(=O)N2CCC[C@@H](c3cc(C)[nH]n3)C2)c1 ZINC000225425514 527054646 /nfs/dbraw/zinc/05/46/46/527054646.db2.gz ONTSJMYBFBGPPI-MRXNPFEDSA-N 0 1 386.477 1.649 50 30 GDEAMN CN(C)[C@@H]1CCN(S(=O)(=O)c2cccc(C(=O)N3CCC(C#N)CC3)c2)C1 ZINC000215291512 570286745 /nfs/dbraw/zinc/28/67/45/570286745.db2.gz MHDODOIHZBSMPZ-QGZVFWFLSA-N 0 1 390.509 1.387 50 30 GDEAMN CN1CCN(c2ccc(NC(=O)C(=O)Nc3ccc(F)c(C#N)c3)cn2)CC1 ZINC000170617141 570876008 /nfs/dbraw/zinc/87/60/08/570876008.db2.gz WJBWNHDNYKLFJA-UHFFFAOYSA-N 0 1 382.399 1.421 50 30 GDEAMN N#Cc1nccnc1N1CCC(CNS(=O)(=O)c2c(F)cccc2F)CC1 ZINC000206605265 231029522 /nfs/dbraw/zinc/02/95/22/231029522.db2.gz OZBFFQQQRJEKOS-UHFFFAOYSA-N 0 1 393.419 1.821 50 30 GDEAMN COc1cc([N+](=O)[O-])cc(/C=N/NC2=NS(=O)(=O)c3ccccc32)c1O ZINC000002848652 203968871 /nfs/dbraw/zinc/96/88/71/203968871.db2.gz VPZFHVNFMKBJDA-LZYBPNLTSA-N 0 1 376.350 1.382 50 30 GDEAMN CC(C)CCNC(=O)NC(=O)CN1CCCN(Cc2ccc(C#N)cc2)CC1 ZINC000039933381 205044363 /nfs/dbraw/zinc/04/43/63/205044363.db2.gz XSKOEZTWYQEBBR-UHFFFAOYSA-N 0 1 385.512 1.938 50 30 GDEAMN N#Cc1cc2c([nH]c1=O)CCN(C(=O)[C@@H]1CCCN1c1nc3ccccc3o1)C2 ZINC000225683757 206067042 /nfs/dbraw/zinc/06/70/42/206067042.db2.gz RAOVJIVYBZLYBP-KRWDZBQOSA-N 0 1 389.415 1.941 50 30 GDEAMN N#Cc1ccc(C(=O)N(CC(=O)N2CCNCC2)Cc2ccc(F)cc2)cc1 ZINC000015864113 570279873 /nfs/dbraw/zinc/27/98/73/570279873.db2.gz FBDWVJNPLDUPHZ-UHFFFAOYSA-N 0 1 380.423 1.772 50 30 GDEAMN Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCN(C)C)[C@H]1c1cccnc1 ZINC000013688978 570668717 /nfs/dbraw/zinc/66/87/17/570668717.db2.gz JKDMADNJKTZZDR-KRWDZBQOSA-N 0 1 383.452 1.572 50 30 GDEAMN C=CCNC(=O)c1cccc(S(=O)(=O)NC2(CN3CCCCC3)CC2)c1 ZINC000095520817 570996108 /nfs/dbraw/zinc/99/61/08/570996108.db2.gz SEEMLPWNXNJPGA-UHFFFAOYSA-N 0 1 377.510 1.899 50 30 GDEAMN C#CCN1c2ccccc2[C@@]2(N[C@H](C)[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]32)C1=O ZINC000103012686 518273734 /nfs/dbraw/zinc/27/37/34/518273734.db2.gz LYOAONQUUIWJHU-QTHROWRDSA-N 0 1 399.450 1.655 50 30 GDEAMN C#CCNC(=O)CN1CCC[C@H](C(=O)Nc2ccc(Br)cn2)C1 ZINC000054211477 518275618 /nfs/dbraw/zinc/27/56/18/518275618.db2.gz JMOYHDOOLVYJIZ-LBPRGKRZSA-N 0 1 379.258 1.244 50 30 GDEAMN Cc1ncc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2cccnc2)c(C)n1 ZINC000013682789 534725204 /nfs/dbraw/zinc/72/52/04/534725204.db2.gz WJWZVRKHAKPCHZ-KRWDZBQOSA-N 0 1 381.436 1.628 50 30 GDEAMN C[C@H](C(=O)Nc1ccccc1C#N)N1CCN(CC[N@H+]2CCCOCC2)CC1 ZINC000170599783 570857859 /nfs/dbraw/zinc/85/78/59/570857859.db2.gz CTQBFVVJAWHUGF-GOSISDBHSA-N 0 1 385.512 1.225 50 30 GDEAMN C=CCn1c(C)c(C)n2c3c(nc12)n(C)c(=O)n(CCN1CCCCC1)c3=O ZINC000004314392 571042419 /nfs/dbraw/zinc/04/24/19/571042419.db2.gz JIYNYYOEZRUZLJ-UHFFFAOYSA-N 0 1 384.484 1.438 50 30 GDEAMN O=c1nncc(NN=Cc2cc(Br)cc(Br)c2O)[nH]1 ZINC000003947095 204022852 /nfs/dbraw/zinc/02/28/52/204022852.db2.gz FVCOPBZGBSIXLM-QLKAYGNNSA-N 0 1 389.007 1.842 50 30 GDEAMN C=CCn1c(N2CCN(Cc3ccccc3C)CC2)nc2c1c(=O)[nH]c(=O)n2C ZINC000056952527 206209971 /nfs/dbraw/zinc/20/99/71/206209971.db2.gz QEPRQGLHMNBFED-UHFFFAOYSA-N 0 1 394.479 1.240 50 30 GDEAMN C=CCC[C@@H](O)CN1CCN(Cc2nc(C(=O)NCCC(C)C)co2)CC1 ZINC000034677440 518719069 /nfs/dbraw/zinc/71/90/69/518719069.db2.gz XHSBLMDHBJZFAI-QGZVFWFLSA-N 0 1 378.517 1.895 50 30 GDEAMN COc1ccccc1-c1n[nH]c(NC(=O)[C@H]2CCCN(S(C)(=O)=O)C2)n1 ZINC000058218623 524278270 /nfs/dbraw/zinc/27/82/70/524278270.db2.gz QXGPIDHMXJNOBK-NSHDSACASA-N 0 1 379.442 1.740 50 30 GDEAMN N#CCC(=O)N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccc(F)cc1 ZINC000013557427 526441295 /nfs/dbraw/zinc/44/12/95/526441295.db2.gz DZYXNEVBKZRMIB-LMPADWOJSA-N 0 1 381.454 1.379 50 30 GDEAMN O=C(c1ccccc1)C1C(=O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccncc1 ZINC000102495488 526952235 /nfs/dbraw/zinc/95/22/35/526952235.db2.gz FPPYYDZEZNCMRV-LFVOPCPISA-N 0 1 393.443 1.836 50 30 GDEAMN N#CCC(=O)N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(Cl)cc1 ZINC000006659672 204189028 /nfs/dbraw/zinc/18/90/28/204189028.db2.gz FSSCBOFIXVJFHW-QLTQQZPISA-N 0 1 383.882 1.851 50 30 GDEAMN C=CCN1C(=O)NC(=O)C(=CNc2c(C)n(C)n(-c3ccccc3)c2=O)C1=O ZINC000100768095 205066905 /nfs/dbraw/zinc/06/69/05/205066905.db2.gz KZGGDGPZCHYGDN-SDNWHVSQSA-N 0 1 381.392 1.045 50 30 GDEAMN Cc1[nH]c(CN2CCC[C@H](c3nnc(CN4CCOCC4)n3C)C2)cc1C#N ZINC000426552081 533611722 /nfs/dbraw/zinc/61/17/22/533611722.db2.gz WVEUNGAXIXQBRN-INIZCTEOSA-N 0 1 383.500 1.535 50 30 GDEAMN CCOC(=O)C1=NO[C@@H](Cc2c(/C=N/O)c3c(c(OC)c2OC)OCO3)C1 ZINC000015086069 520545514 /nfs/dbraw/zinc/54/55/14/520545514.db2.gz WYXLRFQUZOZVMJ-LLADZKGESA-N 0 1 380.353 1.491 50 30 GDEAMN Cc1ccc(Cn2c(NN=Cc3cccnc3)nc3c2c(=O)[nH]c(=O)n3C)cc1 ZINC000005026542 524767375 /nfs/dbraw/zinc/76/73/75/524767375.db2.gz AQSGHOZKDRLKLS-SSDVNMTOSA-N 0 1 389.419 1.621 50 30 GDEAMN NC1=NN(c2ccccc2)C(=O)C1=NNc1cc2c(cc1[N+](=O)[O-])OCCO2 ZINC000100843324 527138500 /nfs/dbraw/zinc/13/85/00/527138500.db2.gz OORTWONFPMQVPE-HMMYKYKNSA-N 0 1 382.336 1.453 50 30 GDEAMN N#CC1(NC(=O)CN2CCN(CCCOCC(F)(F)F)CC2)CCCCC1 ZINC000048303208 570231463 /nfs/dbraw/zinc/23/14/63/570231463.db2.gz BIPVAEHDJZIALV-UHFFFAOYSA-N 0 1 390.450 1.916 50 30 GDEAMN Cn1c2ccccc2nc1C(C#N)C(=O)c1nc(S(C)(=O)=O)ncc1Cl ZINC000005317920 570433950 /nfs/dbraw/zinc/43/39/50/570433950.db2.gz WEVWLZGTBRBACK-SECBINFHSA-N 0 1 389.824 1.910 50 30 GDEAMN Cc1ncc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2cccnc2)c(C)n1 ZINC000013682793 570668238 /nfs/dbraw/zinc/66/82/38/570668238.db2.gz WJWZVRKHAKPCHZ-QGZVFWFLSA-N 0 1 381.436 1.628 50 30 GDEAMN Nn1cnnc1N=NCc1cc(Br)cc(Br)c1O ZINC000004187678 204031627 /nfs/dbraw/zinc/03/16/27/204031627.db2.gz BEBIODKFBNRMEG-QLKAYGNNSA-N 0 1 376.012 1.669 50 30 GDEAMN O=C(c1ccccc1)C1C(=O)C(=O)N(CCN2CCOCC2)[C@H]1c1cccnc1 ZINC000017138863 526267796 /nfs/dbraw/zinc/26/77/96/526267796.db2.gz CDMBHVHZMCFRFN-IBGZPJMESA-N 0 1 393.443 1.992 50 30 GDEAMN COCCNS(=O)(=O)c1ccc(C(=O)Nc2nc(-c3ccco3)n[nH]2)cc1 ZINC000012914746 570727515 /nfs/dbraw/zinc/72/75/15/570727515.db2.gz XPTDYGNMVFRXOU-UHFFFAOYSA-N 0 1 391.409 1.626 50 30 GDEAMN CC(C)OCCCN(CCC(=O)N1CCNCC1)C(=O)c1ccc(C#N)cc1 ZINC000045966857 205100384 /nfs/dbraw/zinc/10/03/84/205100384.db2.gz MQWRNLKHYSTDHV-UHFFFAOYSA-N 0 1 386.496 1.637 50 30 GDEAMN N#Cc1ccc(S(=O)(=O)NCCc2n[nH]c(Cc3cccc(F)c3)n2)cc1 ZINC000064969726 206106107 /nfs/dbraw/zinc/10/61/07/206106107.db2.gz FBWCGIAZWYSLOU-UHFFFAOYSA-N 0 1 385.424 1.927 50 30 GDEAMN COCC(=O)N1CCc2nc[nH]c2C12CCN(c1nc(C)c(C)cc1C#N)CC2 ZINC000095506009 136180242 /nfs/dbraw/zinc/18/02/42/136180242.db2.gz PZAKNNSNNWPTDT-UHFFFAOYSA-N 0 1 394.479 1.820 50 30 GDEAMN O=C(c1ccccc1)C1C(=O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccncc1 ZINC000004311120 526267976 /nfs/dbraw/zinc/26/79/76/526267976.db2.gz GWZJPUJCAADVKL-LJQANCHMSA-N 0 1 393.443 1.992 50 30 GDEAMN Cn1c2nc(NN=Cc3cccnc3)n(Cc3ccc(F)cc3)c2c(=O)[nH]c1=O ZINC000005457070 527121266 /nfs/dbraw/zinc/12/12/66/527121266.db2.gz NYOPCCBHRWLRTN-LSHDLFTRSA-N 0 1 393.382 1.452 50 30 GDEAMN C=CCC[C@H](O)CN1CCN(Cc2nc(C(=O)NC[C@@H](C)CC)co2)CC1 ZINC000034677395 518728831 /nfs/dbraw/zinc/72/88/31/518728831.db2.gz ADLQINYLAWHMGA-IRXDYDNUSA-N 0 1 378.517 1.895 50 30 GDEAMN C=CCN1CC[C@@]2(CN(C(=O)c3cnn4ccccc34)CCN2C)CCC1=O ZINC000095388467 518867953 /nfs/dbraw/zinc/86/79/53/518867953.db2.gz GOIAKZXWQYTDQV-OAQYLSRUSA-N 0 1 381.480 1.659 50 30 GDEAMN CCOC(=O)c1c(NC=C2C(=O)NC(=O)NC2=O)sc2c1CCCCC2 ZINC000100772771 521375574 /nfs/dbraw/zinc/37/55/74/521375574.db2.gz NYUKTSHXTNWOKZ-QGMBQPNBSA-N 0 1 377.422 1.878 50 30 GDEAMN C[N@H+]1CC=C2C(C(=O)[O-])=C(N)C(C#N)(C#N)[C@H](c3ccc([N+](=O)[O-])cc3)[C@@H]2C1 ZINC000020076003 523746985 /nfs/dbraw/zinc/74/69/85/523746985.db2.gz SMSJFGLOHGWJKB-GDBMZVCRSA-N 0 1 379.376 1.511 50 30 GDEAMN C#CCNS(=O)(=O)c1cccc(C(=O)N2CCC[C@H](c3cc(C)[nH]n3)C2)c1 ZINC000225425478 527054056 /nfs/dbraw/zinc/05/40/56/527054056.db2.gz ONTSJMYBFBGPPI-INIZCTEOSA-N 0 1 386.477 1.649 50 30 GDEAMN Cn1c(NN=Cc2ccncc2)nc2c1c(=O)n(Cc1ccccc1)c(=O)n2C ZINC000004334660 527075003 /nfs/dbraw/zinc/07/50/03/527075003.db2.gz MWKSOEHDXBAYJB-WSDLNYQXSA-N 0 1 389.419 1.323 50 30 GDEAMN C=CC[NH+]1CCN(CC2=NC(=O)N[C@H](c3ccc(C)cc3)C2C(=O)OCC)CC1 ZINC000051318521 570910852 /nfs/dbraw/zinc/91/08/52/570910852.db2.gz BIYZGFSZMFIIII-HXUWFJFHSA-N 0 1 398.507 1.970 50 30 GDEAMN CN(C)CCN(Cc1cccc(C#N)c1)S(=O)(=O)c1ccc(C(N)=O)cc1 ZINC000068350509 205272185 /nfs/dbraw/zinc/27/21/85/205272185.db2.gz LCUKLEAYORASRW-UHFFFAOYSA-N 0 1 386.477 1.410 50 30 GDEAMN N#Cc1cccc(S(=O)(=O)NCCc2n[nH]c(Cc3cccc(F)c3)n2)c1 ZINC000064969801 206105214 /nfs/dbraw/zinc/10/52/14/206105214.db2.gz WOMJQXGGOGFUMK-UHFFFAOYSA-N 0 1 385.424 1.927 50 30 GDEAMN COc1ccc(C(=O)C2C(=O)C(=O)N(CCO)[C@H]2c2ccc(O)c(OC)c2)cc1 ZINC000006786528 523558946 /nfs/dbraw/zinc/55/89/46/523558946.db2.gz GLTLTILRFDZYGF-SFHVURJKSA-N 0 1 399.399 1.980 50 30 biogenic GDEAMN C=CCCC(=O)N1CCc2nnc([C@H](CC(C)C)NC(=O)CN(C)C)n2CC1 ZINC000012202603 570235416 /nfs/dbraw/zinc/23/54/16/570235416.db2.gz TUIAOJVZBXNQAA-INIZCTEOSA-N 0 1 390.532 1.394 50 30 GDEAMN COc1ccc(O)c(C(=O)c2cnc3c(C#N)c(N4CCOCC4)nn3c2)c1 ZINC000014139664 570293240 /nfs/dbraw/zinc/29/32/40/570293240.db2.gz LVTFZQBOXOUMJX-UHFFFAOYSA-N 0 1 379.376 1.383 50 30 GDEAMN CC(=NN=c1nc(N2CCOCC2)[nH]c(N2CCOCC2)n1)c1cccs1 ZINC000005201128 204118379 /nfs/dbraw/zinc/11/83/79/204118379.db2.gz ZDGUEZCCRKNBCF-FYJGNVAPSA-N 0 1 389.485 1.442 50 30 GDEAMN COC(=O)C(C#N)=NNc1ccc(S(=O)(=O)Nc2nc(C)cc(C)n2)cc1 ZINC000002134122 522739154 /nfs/dbraw/zinc/73/91/54/522739154.db2.gz LBSAONYBCSVGGG-STZFKDTASA-N 0 1 388.409 1.359 50 30 GDEAMN COc1ccccc1C(=O)NCC(=O)OCC(=O)[C@@H](C#N)c1nc(C)cs1 ZINC000006607524 524350822 /nfs/dbraw/zinc/35/08/22/524350822.db2.gz SZNBEXGBPNGPNL-CYBMUJFWSA-N 0 1 387.417 1.610 50 30 GDEAMN COc1ccccc1C(=O)NCC(=O)OCC(=O)C(C#N)c1nc(C)cs1 ZINC000006607524 524350832 /nfs/dbraw/zinc/35/08/32/524350832.db2.gz SZNBEXGBPNGPNL-CYBMUJFWSA-N 0 1 387.417 1.610 50 30 GDEAMN Cc1ncc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccncc2)c(C)n1 ZINC000020713849 527223475 /nfs/dbraw/zinc/22/34/75/527223475.db2.gz IMWFORVQGDBOAF-QGZVFWFLSA-N 0 1 381.436 1.628 50 30 GDEAMN Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCN(C)C)[C@@H]1c1ccccn1 ZINC000013693218 527605474 /nfs/dbraw/zinc/60/54/74/527605474.db2.gz YGFWGMLQUSUJKM-QGZVFWFLSA-N 0 1 383.452 1.572 50 30 GDEAMN COc1ccc(C(=O)C2C(=O)C(=O)N(CCO)[C@@H]2c2cccc(O)c2)cc1OC ZINC000027662392 570438473 /nfs/dbraw/zinc/43/84/73/570438473.db2.gz USEOTGQQYPMHJG-GOSISDBHSA-N 0 1 399.399 1.980 50 30 GDEAMN N#CCC(=O)N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1Cl ZINC000006659685 204189131 /nfs/dbraw/zinc/18/91/31/204189131.db2.gz UBTMIXLDSJMPLK-WFDFJMSYSA-N 0 1 383.882 1.851 50 30 GDEAMN N#Cc1ccc(C(=O)N2CCN(C(=O)c3cc(-c4ccncc4)[nH]n3)CC2)cc1 ZINC000096324834 206121308 /nfs/dbraw/zinc/12/13/08/206121308.db2.gz IQGPPWTZPCUODJ-UHFFFAOYSA-N 0 1 386.415 1.942 50 30 GDEAMN CCOC(=O)C1=NO[C@@H](Cc2c(/C=N\O)c(OC)c3c(c2OC)OCO3)C1 ZINC000014951140 520545821 /nfs/dbraw/zinc/54/58/21/520545821.db2.gz ALCAHDBRJAAPKI-OQTYBLBQSA-N 0 1 380.353 1.491 50 30 GDEAMN CCCn1c(NN=Cc2ccc([N+](=O)[O-])cc2)nc2c1c(=O)n(C)c(=O)n2C ZINC000017159856 521632213 /nfs/dbraw/zinc/63/22/13/521632213.db2.gz NVEMBRSTZMLVCE-VCHYOVAHSA-N 0 1 385.384 1.198 50 30 GDEAMN C=CCN1CCN(c2ccc(C(=O)N3CCC(N4CCOCC4)CC3)cn2)CC1 ZINC000067588609 570471289 /nfs/dbraw/zinc/47/12/89/570471289.db2.gz KEPKQJKYDZAJAC-UHFFFAOYSA-N 0 1 399.539 1.326 50 30 GDEAMN Fc1ccccc1C=NN=c1nc(N2CCOCC2)[nH]c(N2CCOCC2)n1 ZINC000004478017 526406888 /nfs/dbraw/zinc/40/68/88/526406888.db2.gz LXNDPUVGNIMLPV-DEDYPNTBSA-N 0 1 387.419 1.130 50 30 GDEAMN C=C(C)C[NH+]1CCN(C[C@H](CC(=O)Nc2cccnc2OC)C(=O)[O-])CC1 ZINC000072405297 570776894 /nfs/dbraw/zinc/77/68/94/570776894.db2.gz QNZCHOHHVQMBEA-HNNXBMFYSA-N 0 1 376.457 1.313 50 30 GDEAMN C=C(C)Cn1c(NN=Cc2ccc([N+](=O)[O-])cc2)nc2c1c(=O)n(C)c(=O)n2C ZINC000009404925 570557564 /nfs/dbraw/zinc/55/75/64/570557564.db2.gz BJCOQRNVSQQECM-DJKKODMXSA-N 0 1 397.395 1.364 50 30 GDEAMN C[C@H](OC(=O)c1ccccc1NS(C)(=O)=O)C(=O)NC1(C#N)CCCCC1 ZINC000005574691 204141129 /nfs/dbraw/zinc/14/11/29/204141129.db2.gz HOIWEZOLUKFBLZ-ZDUSSCGKSA-N 0 1 393.465 1.946 50 30 GDEAMN N#CCC(=O)N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)c(Cl)c1 ZINC000006659540 204188661 /nfs/dbraw/zinc/18/86/61/204188661.db2.gz RCCBJMJEXCKFMM-RRPDAFEBSA-N 0 1 387.845 1.994 50 30 GDEAMN COc1ccccc1-c1cc(C(=O)N2CCc3[nH]c(=O)c(C#N)cc3C2)[nH]n1 ZINC000225683373 206067310 /nfs/dbraw/zinc/06/73/10/206067310.db2.gz SYINYXWALUAYHU-UHFFFAOYSA-N 0 1 375.388 1.844 50 30 GDEAMN C[N@H+]1CC=C2C(C(=O)[O-])=C(N)C(C#N)(C#N)[C@@H](c3ccc([N+](=O)[O-])cc3)[C@H]2C1 ZINC000036022863 523748818 /nfs/dbraw/zinc/74/88/18/523748818.db2.gz SMSJFGLOHGWJKB-HOCLYGCPSA-N 0 1 379.376 1.511 50 30 GDEAMN CN(C(=O)COC(=O)c1ccccc1NS(C)(=O)=O)C1(C#N)CCCCC1 ZINC000005575653 523830118 /nfs/dbraw/zinc/83/01/18/523830118.db2.gz CBNPEZVWLFXSHP-UHFFFAOYSA-N 0 1 393.465 1.900 50 30 GDEAMN Cn1c(NN=Cc2cccnc2)nc2c1c(=O)n(Cc1ccccc1)c(=O)n2C ZINC000004813170 527073288 /nfs/dbraw/zinc/07/32/88/527073288.db2.gz VYMIGUKLASCNSM-WSDLNYQXSA-N 0 1 389.419 1.323 50 30 GDEAMN Cn1c2nc(NN=Cc3ccccc3O)n(Cc3ccccc3)c2c(=O)[nH]c1=O ZINC000005318035 527121629 /nfs/dbraw/zinc/12/16/29/527121629.db2.gz LOQGLIDUIZOEDM-NHDPSOOVSA-N 0 1 390.403 1.623 50 30 GDEAMN Cc1ncc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccncc2)c(C)n1 ZINC000020713845 527223845 /nfs/dbraw/zinc/22/38/45/527223845.db2.gz IMWFORVQGDBOAF-KRWDZBQOSA-N 0 1 381.436 1.628 50 30 GDEAMN COC(=O)C(C#N)=NNc1ccc(S(=O)(=O)Nc2nc(C)cc(C)n2)cc1 ZINC000252461166 570960493 /nfs/dbraw/zinc/96/04/93/570960493.db2.gz LBSAONYBCSVGGG-UHFFFAOYSA-N 0 1 388.409 1.359 50 30 GDEAMN N#CCC(=O)N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)c(Cl)c1 ZINC000006659545 530542052 /nfs/dbraw/zinc/54/20/52/530542052.db2.gz RCCBJMJEXCKFMM-GERDJBSHSA-N 0 1 387.845 1.994 50 30 GDEAMN COc1ccc(C(=N)NOC(=O)CN(C)S(=O)(=O)c2ccccc2)cc1 ZINC000005047695 523367100 /nfs/dbraw/zinc/36/71/00/523367100.db2.gz DQRTXMJEROQZKO-UHFFFAOYSA-N 0 1 377.422 1.179 50 30 GDEAMN COc1ccccc1C(=O)NCC(=O)OCC(=O)[C@H](C#N)c1nc(C)cs1 ZINC000006607521 524350894 /nfs/dbraw/zinc/35/08/94/524350894.db2.gz SZNBEXGBPNGPNL-ZDUSSCGKSA-N 0 1 387.417 1.610 50 30 GDEAMN COc1ccccc1C(=O)NCC(=O)OCC(=O)C(C#N)c1nc(C)cs1 ZINC000006607521 524350899 /nfs/dbraw/zinc/35/08/99/524350899.db2.gz SZNBEXGBPNGPNL-ZDUSSCGKSA-N 0 1 387.417 1.610 50 30 GDEAMN Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCN(C)C)[C@@H]1c1cccnc1 ZINC000013688981 570668563 /nfs/dbraw/zinc/66/85/63/570668563.db2.gz JKDMADNJKTZZDR-QGZVFWFLSA-N 0 1 383.452 1.572 50 30 GDEAMN N#CCC(=O)N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)c(Cl)c1 ZINC000006659546 530542101 /nfs/dbraw/zinc/54/21/01/530542101.db2.gz RCCBJMJEXCKFMM-ONYLCFQQSA-N 0 1 387.845 1.994 50 30 GDEAMN N#CCC(=O)N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1CCc1ccc(F)cc1 ZINC000013557425 526441929 /nfs/dbraw/zinc/44/19/29/526441929.db2.gz DZYXNEVBKZRMIB-CUWSIIEESA-N 0 1 381.454 1.379 50 30 GDEAMN COc1ccc(-n2c(=O)[nH]c(=O)c(C=Nc3cccc([N+](=O)[O-])c3)c2O)cc1 ZINC000101589394 570826879 /nfs/dbraw/zinc/82/68/79/570826879.db2.gz DLAZAZJDEVOITJ-VXLYETTFSA-N 0 1 382.332 1.899 50 30 GDEAMN N#Cc1cccnc1N1CCC(NC(=O)N2CCC(c3nc[nH]n3)CC2)CC1 ZINC000584895678 570892905 /nfs/dbraw/zinc/89/29/05/570892905.db2.gz BSPASNYCVRYYPN-UHFFFAOYSA-N 0 1 380.456 1.629 50 30 GDEAMN N#Cc1ccc(N2CCN(C(=O)CCc3n[nH]c4c3CCCC4)CC2=O)cc1 ZINC000077524383 136172350 /nfs/dbraw/zinc/17/23/50/136172350.db2.gz RHLDUGRGVYNAQQ-UHFFFAOYSA-N 0 1 377.448 1.968 50 30 GDEAMN C[C@@H](C#N)CNS(=O)(=O)c1ccc(S(=O)(=O)Nc2ccncc2)cc1 ZINC000095944811 530817739 /nfs/dbraw/zinc/81/77/39/530817739.db2.gz MCKGKHDJURBCIV-LBPRGKRZSA-N 0 1 380.451 1.320 50 30 GDEAMN C=CCn1c(=O)[nH]c([O-])c(C2=NN[C@@H](c3ccc(Br)cc3)C2)c1=O ZINC000101239043 206227714 /nfs/dbraw/zinc/22/77/14/206227714.db2.gz JQBSAKVAABKOHW-LLVKDONJSA-N 0 1 391.225 1.629 50 30 GDEAMN COc1cc([N+](=O)[O-])cc(/C=N/N(C)C2=NS(=O)(=O)c3ccccc32)c1O ZINC000027572679 522972847 /nfs/dbraw/zinc/97/28/47/522972847.db2.gz QBIZQKOUFNJGFL-RQZCQDPDSA-N 0 1 390.377 1.724 50 30 GDEAMN O=C(c1ccccc1)C1C(=O)C(=O)N(CCN2CCOCC2)[C@H]1c1cccnc1 ZINC000102516290 526952840 /nfs/dbraw/zinc/95/28/40/526952840.db2.gz SLTDCXKLHALABW-WOOAAIBNSA-N 0 1 393.443 1.836 50 30 GDEAMN N#Cc1ccccc1N1CCCN(CCN2C(=O)NC3(CCCC3)C2=O)CC1 ZINC000084497794 208092310 /nfs/dbraw/zinc/09/23/10/208092310.db2.gz MYPFPUTVWSTWJN-UHFFFAOYSA-N 0 1 381.480 1.935 50 30 GDEAMN C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCN(CCO)CC4)[C@H]3[C@@H]3O[C@]312 ZINC000022457672 570896594 /nfs/dbraw/zinc/89/65/94/570896594.db2.gz VWQJVKQHXUQUIJ-KFYPDWBNSA-N 0 1 378.513 1.122 50 30 biogenic GDEAMN Cn1ncc2c1ncnc2N1CCN(CCC(=O)Nc2ccc(C#N)cc2)CC1 ZINC000026343912 207313326 /nfs/dbraw/zinc/31/33/26/207313326.db2.gz URWJXFGNABWUKN-UHFFFAOYSA-N 0 1 390.451 1.386 50 30 GDEAMN O=C(c1ccccc1)C1C(=O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccncc1 ZINC000102495482 526952125 /nfs/dbraw/zinc/95/21/25/526952125.db2.gz FPPYYDZEZNCMRV-WOOAAIBNSA-N 0 1 393.443 1.836 50 30 GDEAMN COc1ccc(NC(=O)C2C(=O)N(c3ccc(OC)cc3)C(=O)/C2=N\N)cc1 ZINC000102299829 570288120 /nfs/dbraw/zinc/28/81/20/570288120.db2.gz BOXDKCIUCHWCIB-OAZPQLMHSA-N 0 1 382.376 1.147 50 30 GDEAMN CCn1cc(CN2CCn3nc(CN4C[C@@H]5C[C@H]4CN5C)cc3C2)cc1C#N ZINC000072148714 570312184 /nfs/dbraw/zinc/31/21/84/570312184.db2.gz HWIRQWGNLRIDKP-PMACEKPBSA-N 0 1 379.512 1.480 50 30 GDEAMN C=CCN1CC[C@H](CNS(=O)(=O)c2ccc(C(=O)NC3CCC3)cc2)C1 ZINC000091460061 570983748 /nfs/dbraw/zinc/98/37/48/570983748.db2.gz MDIWREJBLWFDET-OAHLLOKOSA-N 0 1 377.510 1.755 50 30 GDEAMN C[C@@H](OC(=O)c1ccccc1NS(C)(=O)=O)C(=O)NC1(C#N)CCCCC1 ZINC000005574705 570656743 /nfs/dbraw/zinc/65/67/43/570656743.db2.gz HOIWEZOLUKFBLZ-CYBMUJFWSA-N 0 1 393.465 1.946 50 30 GDEAMN COc1cc([C@@H]2C3C(=O)CC(C)(C)CC3=Nc3nnnn32)cc([N+](=O)[O-])c1O ZINC000018196048 207094837 /nfs/dbraw/zinc/09/48/37/207094837.db2.gz OICUDOKGSOYICX-CQSZACIVSA-N 0 1 386.368 1.954 50 30 GDEAMN C#Cc1cccc(NC(=O)C(=O)N[C@H](CN2CCN(C)CC2)c2ccccc2)c1 ZINC000095455037 518360789 /nfs/dbraw/zinc/36/07/89/518360789.db2.gz SZCNVBKNLRRJPT-OAQYLSRUSA-N 0 1 390.487 1.711 50 30 GDEAMN C=CCNC(=S)NN=c1ccc(S(=O)(=O)N2C[C@H](C)C[C@H](C)C2)c[nH]1 ZINC000013096936 530558434 /nfs/dbraw/zinc/55/84/34/530558434.db2.gz IPPNWMWGWKQYAE-BETUJISGSA-N 0 1 383.543 1.725 50 30 GDEAMN COCC(=O)N1CCc2nc[nH]c2C12CCN(C(=O)c1ccccc1C#N)CC2 ZINC000091434090 208116211 /nfs/dbraw/zinc/11/62/11/208116211.db2.gz MHYOVCUYQWTJBO-UHFFFAOYSA-N 0 1 393.447 1.444 50 30 GDEAMN CN(C)c1nc(=NN=Cc2cc(Cl)ccc2O)nc(N2CCOCC2)[nH]1 ZINC000004402300 522327442 /nfs/dbraw/zinc/32/74/42/522327442.db2.gz HCWQYCKCOYGCGQ-VCHYOVAHSA-N 0 1 377.836 1.579 50 30 GDEAMN CN1C(=[NH+]C([O-])=Cc2c(F)cccc2Cl)S[C@H]2CS(=O)(=O)C[C@H]21 ZINC000013655514 523670682 /nfs/dbraw/zinc/67/06/82/523670682.db2.gz IZDADYFMWDYYRX-PDXPXHEVSA-N 0 1 376.862 1.748 50 30 GDEAMN Cc1ccc(Cn2c(=O)c3c([nH]c(=NN=Cc4ccco4)n3C)n(C)c2=O)cc1 ZINC000005026545 524763103 /nfs/dbraw/zinc/76/31/03/524763103.db2.gz KLMXBGYSBPSXAJ-SRZZPIQSSA-N 0 1 392.419 1.829 50 30 GDEAMN Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCN(C)C)[C@@H]1c1cccnc1 ZINC000102752045 527603423 /nfs/dbraw/zinc/60/34/23/527603423.db2.gz WPHHDELQIBTCBK-GROYHEBESA-N 0 1 383.452 1.415 50 30 GDEAMN COc1ccc(C(=N)NOC(=O)CCCN2C(=O)c3ccccc3C2=O)cc1 ZINC000012655423 570695947 /nfs/dbraw/zinc/69/59/47/570695947.db2.gz XNHQYVBPMJDLPG-UHFFFAOYSA-N 0 1 381.388 1.935 50 30 GDEAMN CC(=O)C1=CCC(=NC(=O)[C@@H](NC(=O)N[C@@H]2CCS(=O)(=O)C2)C(C)C)C=C1 ZINC000334158429 570876399 /nfs/dbraw/zinc/87/63/99/570876399.db2.gz NPAUGQJLVSXIOI-CVEARBPZSA-N 0 1 395.481 1.423 50 30 GDEAMN N#CCC(=O)N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1Cl ZINC000006659686 530542126 /nfs/dbraw/zinc/54/21/26/530542126.db2.gz UBTMIXLDSJMPLK-PQKGRCELSA-N 0 1 383.882 1.851 50 30 GDEAMN CC[N@H+]1CCc2nc[nH]c2C12CCN(C(=O)c1cc(C#N)c(=O)[n-]c1C)CC2 ZINC000091526488 208121907 /nfs/dbraw/zinc/12/19/07/208121907.db2.gz PFJQYSGKZMMRLF-UHFFFAOYSA-N 0 1 380.452 1.700 50 30 GDEAMN C=CCCOc1ccc(-c2nnc(CCC(=O)N3CC[NH+](C)CC3)c(=O)[n-]2)cc1 ZINC000034764290 518708844 /nfs/dbraw/zinc/70/88/44/518708844.db2.gz IFBBIMZBHNWOGC-UHFFFAOYSA-N 0 1 397.479 1.906 50 30 GDEAMN C=CCC[C@H](O)CN1CCN(Cc2nc(C(=O)NCCC(C)C)co2)CC1 ZINC000034677441 518727693 /nfs/dbraw/zinc/72/76/93/518727693.db2.gz XHSBLMDHBJZFAI-KRWDZBQOSA-N 0 1 378.517 1.895 50 30 GDEAMN COc1ccc(C(=O)C2C(=O)C(=O)N(CCO)[C@H]2c2ccc(O)cc2)cc1OC ZINC000096336454 523560076 /nfs/dbraw/zinc/56/00/76/523560076.db2.gz FRYKWTGHKXCTAH-SFHVURJKSA-N 0 1 399.399 1.980 50 30 GDEAMN O=C(c1ccccc1)C1C(=O)C(=O)N(CCN2CCOCC2)[C@@H]1c1cccnc1 ZINC000017138860 526268181 /nfs/dbraw/zinc/26/81/81/526268181.db2.gz CDMBHVHZMCFRFN-LJQANCHMSA-N 0 1 393.443 1.992 50 30 GDEAMN Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCN(C)C)[C@H]1c1ccncc1 ZINC000102739614 527602501 /nfs/dbraw/zinc/60/25/01/527602501.db2.gz UEDJCNHKKUMZLT-HVESIFNPSA-N 0 1 383.452 1.415 50 30 GDEAMN N#CCC(=O)N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)c(Cl)c1 ZINC000006659537 530542084 /nfs/dbraw/zinc/54/20/84/530542084.db2.gz RCCBJMJEXCKFMM-ZHCQSXIZSA-N 0 1 387.845 1.994 50 30 GDEAMN Cc1nc(C#N)c(N2CCN(C(=O)CSc3nc(C(C)C)n[nH]3)CC2)o1 ZINC000031529522 207381216 /nfs/dbraw/zinc/38/12/16/207381216.db2.gz VPOBPUVGBOMPKT-UHFFFAOYSA-N 0 1 375.458 1.537 50 30 GDEAMN Cc1nc(C#N)c(N2CCN(C(=O)CSc3n[nH]c(C(C)C)n3)CC2)o1 ZINC000031529522 207381224 /nfs/dbraw/zinc/38/12/24/207381224.db2.gz VPOBPUVGBOMPKT-UHFFFAOYSA-N 0 1 375.458 1.537 50 30 GDEAMN C#CCN1c2ccccc2[C@@]2(N[C@H](C)[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]32)C1=O ZINC000015320009 570247224 /nfs/dbraw/zinc/24/72/24/570247224.db2.gz LYOAONQUUIWJHU-OKFIXCSWSA-N 0 1 399.450 1.655 50 30 GDEAMN Cn1c2ccccc2nc1C(C#N)C(=O)c1nc(S(C)(=O)=O)ncc1Cl ZINC000005317915 570434111 /nfs/dbraw/zinc/43/41/11/570434111.db2.gz WEVWLZGTBRBACK-VIFPVBQESA-N 0 1 389.824 1.910 50 30 GDEAMN Cc1nnc(N=NCc2cc(Br)cc(Br)c2O)n1N ZINC000004405329 530536259 /nfs/dbraw/zinc/53/62/59/530536259.db2.gz DHHNDJRPRZGGIK-LNKIKWGQSA-N 0 1 390.039 1.977 50 30 GDEAMN C=CCn1c(=O)[nH]c([O-])c(C2=NN[C@H](c3ccc(Br)cc3)C2)c1=O ZINC000101239042 206227124 /nfs/dbraw/zinc/22/71/24/206227124.db2.gz JQBSAKVAABKOHW-NSHDSACASA-N 0 1 391.225 1.629 50 30 GDEAMN Cn1c(CN2CCN(C)CC2)nnc1C1CCN(c2cccc(C#N)n2)CC1 ZINC000096180684 136185014 /nfs/dbraw/zinc/18/50/14/136185014.db2.gz NHFICAMEDPTTHJ-UHFFFAOYSA-N 0 1 380.500 1.213 50 30 GDEAMN CN1C(=[NH+]C([O-])=Cc2c(F)cccc2Cl)S[C@@H]2CS(=O)(=O)C[C@H]21 ZINC000013655518 523670564 /nfs/dbraw/zinc/67/05/64/523670564.db2.gz IZDADYFMWDYYRX-QPEQGOCJSA-N 0 1 376.862 1.748 50 30 GDEAMN CC(C)Cn1c(NN=Cc2ccc([N+](=O)[O-])cc2)nc2c1c(=O)[nH]c(=O)n2C ZINC000005295721 570549423 /nfs/dbraw/zinc/54/94/23/570549423.db2.gz NJOMMLYPBFLZBG-UHFFFAOYSA-N 0 1 385.384 1.434 50 30 GDEAMN C=CCN1CC[C@@H](CNS(=O)(=O)c2ccc(C(=O)NC3CCC3)cc2)C1 ZINC000091460065 570983702 /nfs/dbraw/zinc/98/37/02/570983702.db2.gz MDIWREJBLWFDET-HNNXBMFYSA-N 0 1 377.510 1.755 50 30 GDEAMN C=CCSc1nnc(NC(=O)c2nc(S(C)(=O)=O)ncc2Cl)s1 ZINC000008868121 530550475 /nfs/dbraw/zinc/55/04/75/530550475.db2.gz JKAWMMSNOQJJOG-UHFFFAOYSA-N 0 1 391.887 1.915 50 30 GDEAMN CS(=O)(=O)NC1CCN(CCC(=O)Nc2sc3c(c2C#N)CCC3)CC1 ZINC000024926819 207297511 /nfs/dbraw/zinc/29/75/11/207297511.db2.gz UTBSIPBLAGZXBR-UHFFFAOYSA-N 0 1 396.538 1.451 50 30 GDEAMN C=CCNC(=O)NC(=O)CSc1nc(-c2ccc(OC)cc2OC)n[nH]1 ZINC000058223355 518906633 /nfs/dbraw/zinc/90/66/33/518906633.db2.gz BDYMFCNTXIUIFH-UHFFFAOYSA-N 0 1 377.426 1.593 50 30 GDEAMN CCOC(=O)C1=NO[C@H](Cc2c(/C=N\O)c(OC)c3c(c2OC)OCO3)C1 ZINC000014951146 520544469 /nfs/dbraw/zinc/54/44/69/520544469.db2.gz ALCAHDBRJAAPKI-FLGMGOKFSA-N 0 1 380.353 1.491 50 30 GDEAMN COc1ccc(C(=O)C2C(=O)C(=O)N(CCO)[C@@H]2c2ccc(O)c(OC)c2)cc1 ZINC000006786588 523559667 /nfs/dbraw/zinc/55/96/67/523559667.db2.gz GLTLTILRFDZYGF-GOSISDBHSA-N 0 1 399.399 1.980 50 30 biogenic GDEAMN C=CCn1cc(CN2CCC3(CC2)c2nc[nH]c2CCN3C(=O)COC)cn1 ZINC000095520884 570996270 /nfs/dbraw/zinc/99/62/70/570996270.db2.gz MURBWLVANTXULC-UHFFFAOYSA-N 0 1 384.484 1.315 50 30 GDEAMN C=CCOC[C@H](O)CN1CCN(c2ccc(NC(=O)CC(C)C)cn2)CC1 ZINC000034667970 518996463 /nfs/dbraw/zinc/99/64/63/518996463.db2.gz OLCXXKSSXFLKET-GOSISDBHSA-N 0 1 376.501 1.752 50 30 GDEAMN COc1ccc(C(=O)C2C(=O)C(=O)N(CCO)[C@@H]2c2ccc(O)c(OC)c2)cc1 ZINC000103602193 523375332 /nfs/dbraw/zinc/37/53/32/523375332.db2.gz UCCYFUOXSCGDGZ-SELCWUDQSA-N 0 1 399.399 1.823 50 30 GDEAMN COc1ccc(CN(CC(=O)N2CCNCC2)C(=O)c2cccc(C#N)c2)cc1 ZINC000033032858 570801935 /nfs/dbraw/zinc/80/19/35/570801935.db2.gz ORGYPVOIMCFJCM-UHFFFAOYSA-N 0 1 392.459 1.641 50 30 GDEAMN C[C@@H](C(=O)Nc1ccccc1C#N)N1CCN(CC[N@H+]2CCCOCC2)CC1 ZINC000170599782 570857885 /nfs/dbraw/zinc/85/78/85/570857885.db2.gz CTQBFVVJAWHUGF-SFHVURJKSA-N 0 1 385.512 1.225 50 30 GDEAMN Cc1[nH]c(=O)c(C#N)cc1C(=O)N1CCC2(CC1)Nc1ccccc1NC2=O ZINC000082120954 208079677 /nfs/dbraw/zinc/07/96/77/208079677.db2.gz QSHNBYMZTGIBSU-UHFFFAOYSA-N 0 1 377.404 1.594 50 30 GDEAMN CCOC(=O)Cc1cc(=O)[nH]c(NC(=N)Nc2cc(Cl)ccc2OC)n1 ZINC000019939718 520903756 /nfs/dbraw/zinc/90/37/56/520903756.db2.gz PCFOAZURYRWOMV-UHFFFAOYSA-N 0 1 379.804 1.596 50 30 GDEAMN CCCn1c(NN=Cc2cccc(OC)c2O)nc2c1c(=O)n(C)c(=O)n2C ZINC000004816094 521632309 /nfs/dbraw/zinc/63/23/09/521632309.db2.gz JUYDNJHUVIXHOX-VXLYETTFSA-N 0 1 386.412 1.004 50 30 GDEAMN C[N@H+]1CC=C2C(C(=O)[O-])=C(N)C(C#N)(C#N)[C@@H](c3ccc([N+](=O)[O-])cc3)[C@@H]2C1 ZINC000020477635 523746886 /nfs/dbraw/zinc/74/68/86/523746886.db2.gz SMSJFGLOHGWJKB-ZBFHGGJFSA-N 0 1 379.376 1.511 50 30 GDEAMN O=C(c1cccs1)C1C(=O)C(=O)N(CCOCCO)[C@@H]1c1cccc(O)c1 ZINC000102558757 526953173 /nfs/dbraw/zinc/95/31/73/526953173.db2.gz OCZMGLCXHPVKTE-IBOXJLQUSA-N 0 1 389.429 1.884 50 30 GDEAMN Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCN(C)C)[C@H]1c1cccnc1 ZINC000102752043 527603629 /nfs/dbraw/zinc/60/36/29/527603629.db2.gz WPHHDELQIBTCBK-HVESIFNPSA-N 0 1 383.452 1.415 50 30 GDEAMN C=CCN1CC[C@]2(CN(CC(=O)NC3CCCCC3)CCN2C)CCC1=O ZINC000091695138 570984783 /nfs/dbraw/zinc/98/47/83/570984783.db2.gz VLJBBXRIDOXULH-NRFANRHFSA-N 0 1 376.545 1.620 50 30 GDEAMN C=C(C)Cn1c(NN=Cc2cccc(OC)c2O)nc2c1c(=O)n(C)c(=O)n2C ZINC000004135217 518638808 /nfs/dbraw/zinc/63/88/08/518638808.db2.gz PIPNFEPFKHAQIC-AWQFTUOYSA-N 0 1 398.423 1.170 50 30 GDEAMN C=CCNC(=O)c1c(N)n(CCCN2CCOCC2)c2nc3ccccc3nc21 ZINC000019939275 518932788 /nfs/dbraw/zinc/93/27/88/518932788.db2.gz FIVZMCHVULGKAD-UHFFFAOYSA-N 0 1 394.479 1.805 50 30 GDEAMN Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCN(C)C)[C@@H]1c1ccccn1 ZINC000102754766 527602874 /nfs/dbraw/zinc/60/28/74/527602874.db2.gz PQSCTQVNSIEYAT-GROYHEBESA-N 0 1 383.452 1.415 50 30 GDEAMN Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCN(C)C)[C@H]1c1ccccn1 ZINC000102754764 527603200 /nfs/dbraw/zinc/60/32/00/527603200.db2.gz PQSCTQVNSIEYAT-HVESIFNPSA-N 0 1 383.452 1.415 50 30 GDEAMN C=CCOC[C@H](O)CN(CCN1CCOCC1)Cc1ccc(OC)c(OC)c1 ZINC000036095596 570534711 /nfs/dbraw/zinc/53/47/11/570534711.db2.gz MCYUKFWDBCGDKK-LJQANCHMSA-N 0 1 394.512 1.402 50 30 GDEAMN N#CCC(=O)N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(Cl)cc1 ZINC000006659674 530541932 /nfs/dbraw/zinc/54/19/32/530541932.db2.gz FSSCBOFIXVJFHW-WFDFJMSYSA-N 0 1 383.882 1.851 50 30 GDEAMN N#CCC(=O)N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(Cl)cc1 ZINC000006659673 530542044 /nfs/dbraw/zinc/54/20/44/530542044.db2.gz FSSCBOFIXVJFHW-WWTZIWLLSA-N 0 1 383.882 1.851 50 30 GDEAMN C[C@H](C#N)CNS(=O)(=O)c1ccc(S(=O)(=O)Nc2ccncc2)cc1 ZINC000095944810 530817418 /nfs/dbraw/zinc/81/74/18/530817418.db2.gz MCKGKHDJURBCIV-GFCCVEGCSA-N 0 1 380.451 1.320 50 30 GDEAMN N#CCC(=O)N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1CCc1ccc(F)cc1 ZINC000013557429 526441875 /nfs/dbraw/zinc/44/18/75/526441875.db2.gz DZYXNEVBKZRMIB-YVHOPFRJSA-N 0 1 381.454 1.379 50 30 GDEAMN CC(C)Cn1c(NN=Cc2ccc([N+](=O)[O-])cc2)nc2c1c(=O)[nH]c(=O)n2C ZINC000006015135 570464539 /nfs/dbraw/zinc/46/45/39/570464539.db2.gz NJOMMLYPBFLZBG-QGMBQPNBSA-N 0 1 385.384 1.434 50 30 GDEAMN N#Cc1ccc(C(=O)N2CC[C@@H]3[C@@H](CCC(=O)N3CCc3cnc[nH]3)C2)cn1 ZINC000072477145 211124698 /nfs/dbraw/zinc/12/46/98/211124698.db2.gz VCGBSJPEQUBEBB-MAUKXSAKSA-N 0 1 378.436 1.372 50 30 GDEAMN C/C(Cl)=C\Cn1c(NN=Cc2cccnc2)nc2c1c(=O)n(C)c(=O)n2C ZINC000005149026 518476767 /nfs/dbraw/zinc/47/67/67/518476767.db2.gz NEVHEHCEXDPUEQ-XMONHYIXSA-N 0 1 387.831 1.417 50 30 GDEAMN COCCNC(=O)C(C#N)c1nc2ccccc2nc1N1C[C@@H](C)O[C@@H](C)C1 ZINC000013809889 523908889 /nfs/dbraw/zinc/90/88/89/523908889.db2.gz WNEQGPZQVSXWMT-ZNMIVQPWSA-N 0 1 383.452 1.613 50 30 GDEAMN Cn1c2nc(NN=Cc3ccncc3)n(Cc3ccc(F)cc3)c2c(=O)[nH]c1=O ZINC000005459700 527121144 /nfs/dbraw/zinc/12/11/44/527121144.db2.gz SLAGDIHKJSWQOE-LSHDLFTRSA-N 0 1 393.382 1.452 50 30 GDEAMN Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCN(C)C)[C@H]1c1ccncc1 ZINC000013731523 527606012 /nfs/dbraw/zinc/60/60/12/527606012.db2.gz GRWCUZXIEJWFOT-KRWDZBQOSA-N 0 1 383.452 1.572 50 30 GDEAMN Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCN(C)C)[C@H]1c1ccccn1 ZINC000013693217 527606022 /nfs/dbraw/zinc/60/60/22/527606022.db2.gz YGFWGMLQUSUJKM-KRWDZBQOSA-N 0 1 383.452 1.572 50 30 GDEAMN C=CCN1CC[C@@]2(CN(CC(=O)NC3CCCCC3)CCN2C)CCC1=O ZINC000107412130 570233841 /nfs/dbraw/zinc/23/38/41/570233841.db2.gz VLJBBXRIDOXULH-OAQYLSRUSA-N 0 1 376.545 1.620 50 30 GDEAMN C=CCN1c2ccccc2[C@@]2(N[C@H](CCSC)[C@@H]3C(=O)N(C)C(=O)[C@H]32)C1=O ZINC000248014971 570441487 /nfs/dbraw/zinc/44/14/87/570441487.db2.gz FXAUMZXMMDRHJZ-XXLXZOJFSA-N 0 1 385.489 1.370 50 30 GDEAMN C=CCNS(=O)(=O)c1ccc(C(=O)NC[C@H]2CN(CC(C)C)CCO2)cc1 ZINC000014236190 209166618 /nfs/dbraw/zinc/16/66/18/209166618.db2.gz CNUSENLLVGACEB-KRWDZBQOSA-N 0 1 395.525 1.238 50 30 GDEAMN C=CCN1C(=O)C(=NNc2c(C)n(C)n(-c3ccccc3)c2=O)C(=O)NC1=S ZINC000101229119 211396520 /nfs/dbraw/zinc/39/65/20/211396520.db2.gz JUUUFCZJAUFPRI-KGENOOAVSA-N 0 1 398.448 1.093 50 30 GDEAMN CN1CCN(Cc2ccccc2CNS(=O)(=O)c2ccc(C#N)cc2)CC1 ZINC000032916503 570927953 /nfs/dbraw/zinc/92/79/53/570927953.db2.gz OEAWQQNELSHYBU-UHFFFAOYSA-N 0 1 384.505 1.784 50 30 GDEAMN NC(=N[N+](=O)[O-])NN=Cc1cc(Br)cc(Br)c1O ZINC000001203520 209313883 /nfs/dbraw/zinc/31/38/83/209313883.db2.gz RAQINXDCNBZXBF-KGVSQERTSA-N 0 1 380.984 1.557 50 30 GDEAMN C#CCNC(=O)CN1CCC[C@@H](C(=O)Nc2ccc(Br)cn2)C1 ZINC000054211480 518274460 /nfs/dbraw/zinc/27/44/60/518274460.db2.gz JMOYHDOOLVYJIZ-GFCCVEGCSA-N 0 1 379.258 1.244 50 30 GDEAMN CN(CC(=O)N1CCC(Oc2cccc(C#N)c2)CC1)c1ncnc2[nH]cnc21 ZINC000104487596 570900657 /nfs/dbraw/zinc/90/06/57/570900657.db2.gz YKPCOCJKXUFNBT-UHFFFAOYSA-N 0 1 391.435 1.731 50 30 GDEAMN N#CC(C(=O)NCc1ccco1)c1nc2ccccc2nc1N1CCOCC1 ZINC000002311205 209356036 /nfs/dbraw/zinc/35/60/36/209356036.db2.gz QICAHGAQWKVDFT-HNNXBMFYSA-N 0 1 377.404 1.983 50 30 GDEAMN N#Cc1ccc(C(=O)N2CC[C@@H]3[C@@H](CCC(=O)N3CCc3cnc[nH]3)C2)cc1 ZINC000072454750 211122467 /nfs/dbraw/zinc/12/24/67/211122467.db2.gz ZJKGLNFSLTYPFI-PKOBYXMFSA-N 0 1 377.448 1.977 50 30 GDEAMN CCOC(=O)Cc1cc(=O)[n-]c(NC(=[NH2+])Nc2ccc(OC)cc2OC)n1 ZINC000020503050 520904617 /nfs/dbraw/zinc/90/46/17/520904617.db2.gz LSQMPXZDQXIBCJ-UHFFFAOYSA-N 0 1 375.385 1.363 50 30 GDEAMN Cn1c2nc(NN=Cc3ccncc3)n(Cc3ccccc3)c2c(=O)n(C)c1=O ZINC000004312558 527121344 /nfs/dbraw/zinc/12/13/44/527121344.db2.gz ULWYBYXIZFTGKM-WSDLNYQXSA-N 0 1 389.419 1.323 50 30 GDEAMN C#CCN1c2ccccc2[C@@]2(N[C@H](C)[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]32)C1=O ZINC000217610403 209185576 /nfs/dbraw/zinc/18/55/76/209185576.db2.gz TYOAHTVRXLESJN-OFITYZOYSA-N 0 1 385.423 1.659 50 30 GDEAMN C=CCN1c2ccccc2[C@@]2(N[C@H](CCSC)[C@@H]3C(=O)N(C)C(=O)[C@@H]32)C1=O ZINC000217590695 209185449 /nfs/dbraw/zinc/18/54/49/209185449.db2.gz FXAUMZXMMDRHJZ-WRXMGDCGSA-N 0 1 385.489 1.370 50 30 GDEAMN COCCn1c(NN=Cc2ccccc2Cl)nc2c1c(=O)[nH]c(=O)n2C ZINC000004786270 522069812 /nfs/dbraw/zinc/06/98/12/522069812.db2.gz WLTJKPNZMACBNH-GIJQJNRQSA-N 0 1 376.804 1.169 50 30 GDEAMN C=CCOc1c(Br)cc(C=C2C(=O)NC(=O)NC2=O)cc1OC ZINC000002916178 530533112 /nfs/dbraw/zinc/53/31/12/530533112.db2.gz CRNOCXMZPVJOJB-UHFFFAOYSA-N 0 1 381.182 1.772 50 30 GDEAMN CCn1cc2[nH]c(OC)c(CNC(=O)c3cc(C#N)c(=O)[nH]c3C)cc-2c1=O ZINC000071774474 211062556 /nfs/dbraw/zinc/06/25/56/211062556.db2.gz CHKWGCBGLSFZIC-UHFFFAOYSA-N 0 1 381.392 1.277 50 30 GDEAMN N#Cc1cc(-n2ccnc2-c2cc3n(n2)CCNC3)ccc1N1CCOCC1 ZINC000072411000 136169636 /nfs/dbraw/zinc/16/96/36/136169636.db2.gz SPGYAPPBAZNRGR-UHFFFAOYSA-N 0 1 375.436 1.547 50 30 GDEAMN COc1ccc(C(=O)C2C(=O)C(=O)N(CCO)[C@H]2c2ccc(O)c(OC)c2)cc1 ZINC000103602187 523373690 /nfs/dbraw/zinc/37/36/90/523373690.db2.gz UCCYFUOXSCGDGZ-GHNGSUTGSA-N 0 1 399.399 1.823 50 30 GDEAMN Cc1ccc(NC(=[NH2+])Nc2nc(CSc3nnc(N)s3)cc(=O)[n-]2)cc1 ZINC000002203459 524913070 /nfs/dbraw/zinc/91/30/70/524913070.db2.gz IVSWMQPHVSEJJD-UHFFFAOYSA-N 0 1 388.482 1.863 50 30 GDEAMN C=CCNS(=O)(=O)c1ccc(C(=O)NC[C@@H]2CN(CC(C)C)CCO2)cc1 ZINC000014236193 209167134 /nfs/dbraw/zinc/16/71/34/209167134.db2.gz CNUSENLLVGACEB-QGZVFWFLSA-N 0 1 395.525 1.238 50 30 GDEAMN C=CCNC(=S)NN=c1ccc(S(=O)(=O)N2C[C@@H](C)C[C@H](C)C2)c[nH]1 ZINC000007581910 209152499 /nfs/dbraw/zinc/15/24/99/209152499.db2.gz IPPNWMWGWKQYAE-STQMWFEESA-N 0 1 383.543 1.725 50 30 GDEAMN COc1ccc(C(=O)C2C(=O)C(=O)N(CCO)[C@H]2c2cccc(O)c2)cc1OC ZINC000027662394 570438449 /nfs/dbraw/zinc/43/84/49/570438449.db2.gz USEOTGQQYPMHJG-SFHVURJKSA-N 0 1 399.399 1.980 50 30 GDEAMN COc1cc(CN=Nc2ncc(F)c(N3CCOCC3)n2)cc([N+](=O)[O-])c1O ZINC000032170352 570970986 /nfs/dbraw/zinc/97/09/86/570970986.db2.gz UVHKKFQCXWZYBG-UWVJOHFNSA-N 0 1 392.347 1.521 50 30 GDEAMN CC(N=Nc1ncc(C(F)(F)F)cc1Cl)c1cn(C)c(=O)n(C)c1=O ZINC000012350371 530555820 /nfs/dbraw/zinc/55/58/20/530555820.db2.gz YLTVOGGJEUKYJR-IFRROFPPSA-N 0 1 375.738 1.987 50 30 GDEAMN C=CCCC(=O)N1CCc2nnc([C@@H](CC(C)C)NC(=O)CN(C)C)n2CC1 ZINC000012202597 209163318 /nfs/dbraw/zinc/16/33/18/209163318.db2.gz TUIAOJVZBXNQAA-MRXNPFEDSA-N 0 1 390.532 1.394 50 30 GDEAMN O=C(c1cccs1)C1C(=O)C(=O)N(CCOCCO)[C@@H]1c1ccc(O)cc1 ZINC000102549391 526952424 /nfs/dbraw/zinc/95/24/24/526952424.db2.gz RUAMKPPIEMVKNE-IBOXJLQUSA-N 0 1 389.429 1.884 50 30 GDEAMN Cn1c(CN2CCN(C)CC2)nnc1C1CCN(c2ncccc2C#N)CC1 ZINC000096164970 136184922 /nfs/dbraw/zinc/18/49/22/136184922.db2.gz RRFWVHIEOPKQAU-UHFFFAOYSA-N 0 1 380.500 1.213 50 30 GDEAMN C#CCN1c2ccccc2[C@@]2(N[C@H](C)[C@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]32)C1=O ZINC000103012427 518274050 /nfs/dbraw/zinc/27/40/50/518274050.db2.gz TYOAHTVRXLESJN-ISPUEKSMSA-N 0 1 385.423 1.659 50 30 GDEAMN C=CCOc1c(Cl)cc(CN2CCC3(CC2)NCCNC3=O)cc1OC ZINC000067954669 519004039 /nfs/dbraw/zinc/00/40/39/519004039.db2.gz CRGQUDAXWYFCSC-UHFFFAOYSA-N 0 1 379.888 1.967 50 30 GDEAMN Cc1ccc(C(=O)C=C2N=C(NS(=O)(=O)c3ccc(N)cc3)NC2=O)cc1 ZINC000100134114 526015548 /nfs/dbraw/zinc/01/55/48/526015548.db2.gz UAVCQZQLFQTXTG-GDNBJRDFSA-N 0 1 384.417 1.108 50 30 GDEAMN Cc1ncc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccncc2)c(C)n1 ZINC000102751884 527219131 /nfs/dbraw/zinc/21/91/31/527219131.db2.gz MBRSHKSKXGGIBL-GROYHEBESA-N 0 1 381.436 1.472 50 30 GDEAMN C=CCN1C(=O)NC(=O)C(=C(C)Nc2c(C)n(C)n(-c3ccccc3)c2=O)C1=O ZINC000101083756 570796790 /nfs/dbraw/zinc/79/67/90/570796790.db2.gz SJQYOVZHGBTYMP-NTCAYCPXSA-N 0 1 395.419 1.435 50 30 GDEAMN C#CCOc1c(I)cc(/C=C2/NC(=O)NC2=O)cc1OC ZINC000014010023 209166770 /nfs/dbraw/zinc/16/67/70/209166770.db2.gz OYXYGPVSDMOAAR-UXBLZVDNSA-N 0 1 398.156 1.492 50 30 GDEAMN C=CCN1CC[C@]2(CN(C(=O)c3cnn4ccccc34)CCN2C)CCC1=O ZINC000095388466 518870922 /nfs/dbraw/zinc/87/09/22/518870922.db2.gz GOIAKZXWQYTDQV-NRFANRHFSA-N 0 1 381.480 1.659 50 30 GDEAMN CC(C)CCn1c(NN=Cc2ccc([N+](=O)[O-])cc2)nc2c1c(=O)[nH]c(=O)n2C ZINC000008921086 570543251 /nfs/dbraw/zinc/54/32/51/570543251.db2.gz HOXKFXSXINNYHL-VXLYETTFSA-N 0 1 399.411 1.824 50 30 GDEAMN Cn1c2nc(NN=Cc3ccncc3)n(Cc3ccccc3)c2c(=O)n(C)c1=O ZINC000005358461 570560551 /nfs/dbraw/zinc/56/05/51/570560551.db2.gz ULWYBYXIZFTGKM-UHFFFAOYSA-N 0 1 389.419 1.323 50 30 GDEAMN C#C[C@H](CO)N(CCN(Cc1ccccc1)[C@@H](C#C)CO)Cc1ccccc1 ZINC000019300177 209172733 /nfs/dbraw/zinc/17/27/33/209172733.db2.gz SYZUQSPEEKTLNH-PSWAGMNNSA-N 0 1 376.500 1.979 50 30 GDEAMN Cn1cc(C#N)cc1C(=O)N1CCC2(CCC(=O)N(CCc3cnc[nH]3)C2)CC1 ZINC000091951102 211213120 /nfs/dbraw/zinc/21/31/20/211213120.db2.gz JKHNFIJCKMASAG-UHFFFAOYSA-N 0 1 394.479 1.707 50 30 GDEAMN C=CCN1C(=O)C(=CNC2CC[NH+](Cc3ccccc3)CC2)C(=O)[N-]C1=S ZINC000019997169 518822644 /nfs/dbraw/zinc/82/26/44/518822644.db2.gz MIKKNPSSVFXUQL-GHRIWEEISA-N 0 1 384.505 1.554 50 30 GDEAMN CN1C(=[NH+]C([O-])=Cc2c(F)cccc2Cl)S[C@@H]2CS(=O)(=O)C[C@@H]21 ZINC000103730634 523672636 /nfs/dbraw/zinc/67/26/36/523672636.db2.gz IZDADYFMWDYYRX-OXLCNLPBSA-N 0 1 376.862 1.748 50 30 GDEAMN C=CCOC[C@@H](O)CN1CCN(c2ccc(NC(=O)CC(C)C)cn2)CC1 ZINC000034667969 120300608 /nfs/dbraw/zinc/30/06/08/120300608.db2.gz OLCXXKSSXFLKET-SFHVURJKSA-N 0 1 376.501 1.752 50 30 GDEAMN CCCn1c(NN=Cc2cccc(OC)c2O)nc2c1c(=O)n(C)c(=O)n2C ZINC000071782638 521632879 /nfs/dbraw/zinc/63/28/79/521632879.db2.gz JUYDNJHUVIXHOX-GRSHGNNSSA-N 0 1 386.412 1.004 50 30 GDEAMN Cc1ccc(Cn2c(NN=Cc3ccncc3)nc3c2c(=O)[nH]c(=O)n3C)cc1 ZINC000005027040 524767192 /nfs/dbraw/zinc/76/71/92/524767192.db2.gz HMKHPKVTIUIJBN-SSDVNMTOSA-N 0 1 389.419 1.621 50 30 GDEAMN O=C(c1ccccc1)C1C(=O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccccn1 ZINC000102716183 526953063 /nfs/dbraw/zinc/95/30/63/526953063.db2.gz KEJWKAXRDQLTJD-LFVOPCPISA-N 0 1 393.443 1.836 50 30 GDEAMN Cc1ncc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2cccnc2)c(C)n1 ZINC000102739907 527218532 /nfs/dbraw/zinc/21/85/32/527218532.db2.gz PCVMINFGAJGBMR-HVESIFNPSA-N 0 1 381.436 1.472 50 30 GDEAMN N#CCC(=O)N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1Cl ZINC000006659683 530542120 /nfs/dbraw/zinc/54/21/20/530542120.db2.gz UBTMIXLDSJMPLK-QLTQQZPISA-N 0 1 383.882 1.851 50 30 GDEAMN CCc1nc(SCC(=O)c2ccc3c(c2)N(C)C(=O)CO3)[nH]c(=O)c1C#N ZINC000005238923 209231642 /nfs/dbraw/zinc/23/16/42/209231642.db2.gz KLKDPLKKGBJQTR-UHFFFAOYSA-N 0 1 384.417 1.534 50 30 GDEAMN Cn1c2nc(NN=Cc3cccs3)n(Cc3ccccc3)c2c(=O)n(C)c1=O ZINC000004813114 527121660 /nfs/dbraw/zinc/12/16/60/527121660.db2.gz MDLZUHWOYJMSAN-RGVLZGJSSA-N 0 1 394.460 1.990 50 30 GDEAMN Cn1c2nc(NN=Cc3ccccc3O)n(Cc3ccccc3)c2c(=O)[nH]c1=O ZINC000005323011 527121940 /nfs/dbraw/zinc/12/19/40/527121940.db2.gz LOQGLIDUIZOEDM-SRZZPIQSSA-N 0 1 390.403 1.623 50 30 GDEAMN COc1ccc(NC(=O)C2C(=O)N(c3ccc(OC)cc3)C(=O)/C2=N\N)cc1 ZINC000102299825 570288188 /nfs/dbraw/zinc/28/81/88/570288188.db2.gz BOXDKCIUCHWCIB-QJIFYWSCSA-N 0 1 382.376 1.147 50 30 GDEAMN C=CCN1C[C@@H]2C[N@@H+](Cc3c(C)n(C)n(-c4ccccc4)c3=O)C[C@]2(C(=O)[O-])C1 ZINC000096148072 570998826 /nfs/dbraw/zinc/99/88/26/570998826.db2.gz BJUCWGDOCLKIFZ-VGOFRKELSA-N 0 1 396.491 1.489 50 30 GDEAMN C=CCN1C[C@@H]2C[N@H+](Cc3c(C)n(C)n(-c4ccccc4)c3=O)C[C@]2(C(=O)[O-])C1 ZINC000096148072 570998829 /nfs/dbraw/zinc/99/88/29/570998829.db2.gz BJUCWGDOCLKIFZ-VGOFRKELSA-N 0 1 396.491 1.489 50 30 GDEAMN C=CC[N@H+]1C[C@@H]2CN(Cc3c(C)n(C)n(-c4ccccc4)c3=O)C[C@]2(C(=O)[O-])C1 ZINC000096148072 570998832 /nfs/dbraw/zinc/99/88/32/570998832.db2.gz BJUCWGDOCLKIFZ-VGOFRKELSA-N 0 1 396.491 1.489 50 30 GDEAMN C=CC[N@@H+]1C[C@@H]2CN(Cc3c(C)n(C)n(-c4ccccc4)c3=O)C[C@]2(C(=O)[O-])C1 ZINC000096148072 570998836 /nfs/dbraw/zinc/99/88/36/570998836.db2.gz BJUCWGDOCLKIFZ-VGOFRKELSA-N 0 1 396.491 1.489 50 30 GDEAMN Cn1c(NN=Cc2ccc(Cl)cc2Cl)nc2c1c(=O)n(C)c(=O)n2C ZINC000004811321 530537645 /nfs/dbraw/zinc/53/76/45/530537645.db2.gz BZOSJYASXBRPQK-CNHKJKLMSA-N 0 1 381.223 1.724 50 30 GDEAMN COCC(=O)N1CCc2[nH]cnc2C12CCN(Cc1ccc(C#N)cc1)CC2 ZINC000091780606 211204764 /nfs/dbraw/zinc/20/47/64/211204764.db2.gz AONVKZYFGHCFKP-UHFFFAOYSA-N 0 1 379.464 1.804 50 30 GDEAMN C=CCN1C[C@@]2(C(=O)[O-])C[N@H+](Cc3cc4c(cc3Cl)OCO4)C[C@H]2C1=O ZINC000077455125 518872650 /nfs/dbraw/zinc/87/26/50/518872650.db2.gz JTWYOZGIODTEJU-SGTLLEGYSA-N 0 1 378.812 1.600 50 30 GDEAMN Cc1ncc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2cccnc2)c(C)n1 ZINC000102739913 527218940 /nfs/dbraw/zinc/21/89/40/527218940.db2.gz PCVMINFGAJGBMR-GROYHEBESA-N 0 1 381.436 1.472 50 30 GDEAMN C=CCNC(=S)NN=c1ccc(S(=O)(=O)N2C[C@H](C)C[C@@H](C)C2)c[nH]1 ZINC000007581911 209153007 /nfs/dbraw/zinc/15/30/07/209153007.db2.gz IPPNWMWGWKQYAE-CHWSQXEVSA-N 0 1 383.543 1.725 50 30 GDEAMN C#CCN1c2ccccc2[C@@]2(N[C@H](C)[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]32)C1=O ZINC000100162949 518273103 /nfs/dbraw/zinc/27/31/03/518273103.db2.gz LYOAONQUUIWJHU-DRKJMRBYSA-N 0 1 399.450 1.655 50 30 GDEAMN CCn1c(=O)[nH]c2cc(C(=O)Nc3nc(-c4ccccn4)n[nH]3)ccc2c1=O ZINC000053528263 570325290 /nfs/dbraw/zinc/32/52/90/570325290.db2.gz FMXIMPQDAANEAI-UHFFFAOYSA-N 0 1 377.364 1.526 50 30 GDEAMN COC(=O)[C@@]1(O)C(C(=O)c2ccc([N+](=O)[O-])cc2)=C(O)C(=O)N1c1ccccc1 ZINC000005445582 570595419 /nfs/dbraw/zinc/59/54/19/570595419.db2.gz MMOBVBCAAFMBCW-IBGZPJMESA-N 0 1 398.327 1.498 50 30 GDEAMN COCCNC(=O)C(C#N)c1nc2ccccc2nc1N1C[C@@H](C)O[C@@H](C)C1 ZINC000004811939 570998727 /nfs/dbraw/zinc/99/87/27/570998727.db2.gz WNEQGPZQVSXWMT-QLFBSQMISA-N 0 1 383.452 1.613 50 30 GDEAMN N#CCC(=O)N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(Cl)cc1 ZINC000006659676 530542075 /nfs/dbraw/zinc/54/20/75/530542075.db2.gz FSSCBOFIXVJFHW-PQKGRCELSA-N 0 1 383.882 1.851 50 30 GDEAMN C#CCOc1c(C=C2C(=O)NC(=O)NC2=O)cc(Br)cc1OC ZINC000004784196 212079363 /nfs/dbraw/zinc/07/93/63/212079363.db2.gz VFDUTFWJYDJNHB-UHFFFAOYSA-N 0 1 379.166 1.219 50 30 GDEAMN COCC(=O)N1CCc2nc[nH]c2C12CCN(C(=O)c1ccc(C#N)cc1)CC2 ZINC000095510448 222342052 /nfs/dbraw/zinc/34/20/52/222342052.db2.gz PDQGNUBPIIQUOB-UHFFFAOYSA-N 0 1 393.447 1.444 50 30 GDEAMN C#Cc1cccc(NC(=O)CNC(=O)c2ccc3c(=O)[nH]c(=S)[nH]c3c2)c1 ZINC000069391407 518363369 /nfs/dbraw/zinc/36/33/69/518363369.db2.gz MCQNQDVQIIBHOE-UHFFFAOYSA-N 0 1 378.413 1.562 50 30 GDEAMN C=CCn1c(N2CCN(Cc3cccc(C)c3)CC2)nc2c1c(=O)[nH]c(=O)n2C ZINC000004316458 519195299 /nfs/dbraw/zinc/19/52/99/519195299.db2.gz MSENWQDYGXHORB-UHFFFAOYSA-N 0 1 394.479 1.240 50 30 GDEAMN CN1CCN([C@H]2CC[N@H+](Cc3ccc(C#CCO)cc3)C[C@H]2CCC(=O)[O-])CC1 ZINC000095499732 523921903 /nfs/dbraw/zinc/92/19/03/523921903.db2.gz XGCLVJGPHUFXEY-YADHBBJMSA-N 0 1 399.535 1.333 50 30 GDEAMN CN1CCN([C@H]2CC[N@@H+](Cc3ccc(C#CCO)cc3)C[C@H]2CCC(=O)[O-])CC1 ZINC000095499732 523921907 /nfs/dbraw/zinc/92/19/07/523921907.db2.gz XGCLVJGPHUFXEY-YADHBBJMSA-N 0 1 399.535 1.333 50 30 GDEAMN O=C(c1ccccc1)C1C(=O)C(=O)N(CCN2CCOCC2)[C@@H]1c1cccnc1 ZINC000102516296 526952173 /nfs/dbraw/zinc/95/21/73/526952173.db2.gz SLTDCXKLHALABW-LFVOPCPISA-N 0 1 393.443 1.836 50 30 GDEAMN C=CCN1c2ccccc2[C@@]2(N[C@H](CCSC)[C@H]3C(=O)N(C)C(=O)[C@H]32)C1=O ZINC000248014967 570441319 /nfs/dbraw/zinc/44/13/19/570441319.db2.gz FXAUMZXMMDRHJZ-NEVJAFOQSA-N 0 1 385.489 1.370 50 30 GDEAMN C=CCOC[C@@H](O)CN(CCN1CCOCC1)Cc1ccc(OC)c(OC)c1 ZINC000036095594 570535081 /nfs/dbraw/zinc/53/50/81/570535081.db2.gz MCYUKFWDBCGDKK-IBGZPJMESA-N 0 1 394.512 1.402 50 30 GDEAMN C[N@H+]1CC=C2C(C(=O)[O-])=C(N)C(C#N)(C#N)[C@H](c3ccc([N+](=O)[O-])cc3)[C@H]2C1 ZINC000106883687 570967939 /nfs/dbraw/zinc/96/79/39/570967939.db2.gz SMSJFGLOHGWJKB-GOEBONIOSA-N 0 1 379.376 1.511 50 30 GDEAMN CC(=O)N1CCN(C[C@@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@]5(CO5)[C@H]4C[C@H]23)CC1 ZINC000082051260 222307112 /nfs/dbraw/zinc/30/71/12/222307112.db2.gz DWCCFNDVHQOIKI-OVDOOKCHSA-N 0 1 376.497 1.678 50 30 biogenic GDEAMN N#CCC(=O)N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccc(F)cc1 ZINC000013557431 526441781 /nfs/dbraw/zinc/44/17/81/526441781.db2.gz DZYXNEVBKZRMIB-SZFSDLTGSA-N 0 1 381.454 1.379 50 30 GDEAMN Cn1c2c([nH]c1=NN=Cc1ccco1)n(C)c(=O)n(Cc1ccccc1)c2=O ZINC000004812921 527073970 /nfs/dbraw/zinc/07/39/70/527073970.db2.gz NPJNZTKQTOBRHR-RGVLZGJSSA-N 0 1 378.392 1.521 50 30 GDEAMN N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)c2cc(C3CC3)[nH]n2)CC1 ZINC000048289538 570228243 /nfs/dbraw/zinc/22/82/43/570228243.db2.gz SJKPNYIXOZYKPK-UHFFFAOYSA-N 0 1 385.449 1.305 50 30 GDEAMN CCc1nc(SCC(=O)N[C@@H]2COCC[C@H]2Oc2ccc(C#N)cc2)n[nH]1 ZINC000220638114 570324438 /nfs/dbraw/zinc/32/44/38/570324438.db2.gz IKEBWXPYHFVULQ-HUUCEWRRSA-N 0 1 387.465 1.684 50 30 GDEAMN CCc1n[nH]c(SCC(=O)N[C@@H]2COCC[C@H]2Oc2ccc(C#N)cc2)n1 ZINC000220638114 570324440 /nfs/dbraw/zinc/32/44/40/570324440.db2.gz IKEBWXPYHFVULQ-HUUCEWRRSA-N 0 1 387.465 1.684 50 30 GDEAMN C[NH+](C)CCn1c(N)c(-c2nc3ccccc3c(=O)[n-]2)c2nc(C#N)c(C#N)nc21 ZINC000005843237 570796778 /nfs/dbraw/zinc/79/67/78/570796778.db2.gz OPULTXMNUNNDBC-UHFFFAOYSA-N 0 1 399.418 1.222 50 30 GDEAMN N#Cc1ccc(CN2CCCN(C(=O)c3cc([N+](=O)[O-])c[nH]c3=O)CC2)cc1 ZINC000014201675 221304846 /nfs/dbraw/zinc/30/48/46/221304846.db2.gz DHJJARZGYYAQRP-UHFFFAOYSA-N 0 1 381.392 1.503 50 30 GDEAMN N#Cc1ccccc1N1CCN(CCC(=O)Nc2ccc(C(N)=O)cc2)CC1 ZINC000101554602 136189742 /nfs/dbraw/zinc/18/97/42/136189742.db2.gz LHHVSDLLTXLCKB-UHFFFAOYSA-N 0 1 377.448 1.808 50 30 GDEAMN CCOC(=O)C1=NO[C@H](Cc2c(/C=N/O)c3c(c(OC)c2OC)OCO3)C1 ZINC000015086071 520545221 /nfs/dbraw/zinc/54/52/21/520545221.db2.gz WYXLRFQUZOZVMJ-NKXMEUTISA-N 0 1 380.353 1.491 50 30 GDEAMN C=CCOc1ccccc1CN1CCC[C@H](n2cc(C(=O)NCCCO)nn2)C1 ZINC000011975941 526930726 /nfs/dbraw/zinc/93/07/26/526930726.db2.gz DAUWTIJHYZOXPN-SFHVURJKSA-N 0 1 399.495 1.792 50 30 GDEAMN CCCCCn1c(NN=Cc2ccc(O)cc2O)nc2c1c(=O)[nH]c(=O)n2C ZINC000004729689 570884822 /nfs/dbraw/zinc/88/48/22/570884822.db2.gz MASHLCHBXWEILA-VXLYETTFSA-N 0 1 386.412 1.471 50 30 GDEAMN COCCNC(=O)C(C#N)c1nc2ccccc2nc1N1C[C@H](C)O[C@@H](C)C1 ZINC000004811940 570998671 /nfs/dbraw/zinc/99/86/71/570998671.db2.gz WNEQGPZQVSXWMT-SOUVJXGZSA-N 0 1 383.452 1.613 50 30 GDEAMN Cc1ccc(C(=N)NOC(=O)CN(C)S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000018251054 221391280 /nfs/dbraw/zinc/39/12/80/221391280.db2.gz AJRCDQWIIVJKMM-UHFFFAOYSA-N 0 1 375.450 1.788 50 30 GDEAMN C=CCN1C[C@@]2(C(=O)[O-])C[N@@H+](Cc3nccn3-c3ccc(OC)cc3)C[C@H]2C1=O ZINC000077566163 518873042 /nfs/dbraw/zinc/87/30/42/518873042.db2.gz HJKHUJUACSHMKQ-UWJYYQICSA-N 0 1 396.447 1.412 50 30 GDEAMN COc1ccccc1C(=O)NC(=O)COC(=O)c1ccc(NC(=O)CC#N)cc1 ZINC000007786992 524345790 /nfs/dbraw/zinc/34/57/90/524345790.db2.gz MQECOWVSBBVDLJ-UHFFFAOYSA-N 0 1 395.371 1.661 50 30 GDEAMN O=C(c1cccs1)C1C(=O)C(=O)N(CCOCCO)[C@H]1c1ccc(O)cc1 ZINC000102549384 526952678 /nfs/dbraw/zinc/95/26/78/526952678.db2.gz RUAMKPPIEMVKNE-UYTDBDHRSA-N 0 1 389.429 1.884 50 30 GDEAMN Cc1cc(CC(=O)NCCCc2nn(-c3ccc(F)cc3)c(N)c2C#N)[nH]n1 ZINC000089599153 570907378 /nfs/dbraw/zinc/90/73/78/570907378.db2.gz QUHXKUZWVSXGQM-UHFFFAOYSA-N 0 1 381.415 1.788 50 30 GDEAMN O=C1CN(N=Cc2cc(Br)cc(Br)c2O)C(=O)N1 ZINC000252453063 531091463 /nfs/dbraw/zinc/09/14/63/531091463.db2.gz ZCDFZYAWKYPEQA-UHFFFAOYSA-N 0 1 376.992 1.803 50 30 GDEAMN Nn1cnnc1N=NCc1cc(Br)cc(Br)c1O ZINC000252592247 531091317 /nfs/dbraw/zinc/09/13/17/531091317.db2.gz BEBIODKFBNRMEG-UHFFFAOYSA-N 0 1 376.012 1.669 50 30 GDEAMN CN1C(=[NH+]C([O-])=Cc2c(F)cccc2Cl)S[C@@H]2CS(=O)(=O)C[C@@H]21 ZINC000011999354 523670836 /nfs/dbraw/zinc/67/08/36/523670836.db2.gz IZDADYFMWDYYRX-FPYSRQLISA-N 0 1 376.862 1.748 50 30 GDEAMN C=CC[NH+]1CCN(CC2=NC(=O)N[C@@H](c3ccc(C)cc3)C2C(=O)OCC)CC1 ZINC000051318522 570910610 /nfs/dbraw/zinc/91/06/10/570910610.db2.gz BIYZGFSZMFIIII-FQEVSTJZSA-N 0 1 398.507 1.970 50 30 GDEAMN C=CCn1ncc(CN2CCC3(CC2)c2nc[nH]c2CCN3C(=O)COC)c1C ZINC000095528940 570996050 /nfs/dbraw/zinc/99/60/50/570996050.db2.gz PANIJESUSNYSNZ-UHFFFAOYSA-N 0 1 398.511 1.623 50 30 GDEAMN C#C[C@@H](CO)N(CCN(Cc1ccccc1)[C@@H](C#C)CO)Cc1ccccc1 ZINC000101810808 212079942 /nfs/dbraw/zinc/07/99/42/212079942.db2.gz SYZUQSPEEKTLNH-ZEQRLZLVSA-N 0 1 376.500 1.979 50 30 GDEAMN C=CCC[C@H](O)CN1CCN(Cc2nc(C(=O)NC[C@H](C)CC)co2)CC1 ZINC000034677394 518727644 /nfs/dbraw/zinc/72/76/44/518727644.db2.gz ADLQINYLAWHMGA-SJORKVTESA-N 0 1 378.517 1.895 50 30 GDEAMN C=CCN1c2ccccc2[C@@]2(N[C@H](CCSC)[C@H]3C(=O)N(C)C(=O)[C@@H]32)C1=O ZINC000015319119 570247303 /nfs/dbraw/zinc/24/73/03/570247303.db2.gz FXAUMZXMMDRHJZ-CQNRTFJUSA-N 0 1 385.489 1.370 50 30 GDEAMN COc1ccc(C=NNc2nc3c(c(=O)[nH]c(=O)n3C)n2CC(C)C)c(O)c1 ZINC000006294014 230845572 /nfs/dbraw/zinc/84/55/72/230845572.db2.gz CZJJVEPYONIJGE-UFWORHAWSA-N 0 1 386.412 1.240 50 30 GDEAMN COc1ccc(CCC(=O)N2CCc3[nH]c(=O)c(C#N)cc3C2)c(OC)c1OC ZINC000225682084 222689914 /nfs/dbraw/zinc/68/99/14/222689914.db2.gz LHJHBVSTSBIWKR-UHFFFAOYSA-N 0 1 397.431 1.790 50 30 GDEAMN C#CCNC(=O)CN1CCC(C(=O)Nc2ccc(Br)cc2)CC1 ZINC000058250032 518275953 /nfs/dbraw/zinc/27/59/53/518275953.db2.gz FKOQBADPEPVWJM-UHFFFAOYSA-N 0 1 378.270 1.849 50 30 GDEAMN C=C(C)CN(CC)C(=O)c1cccc(S(=O)(=O)NCc2n[nH]c(C)n2)c1 ZINC000095363611 518597793 /nfs/dbraw/zinc/59/77/93/518597793.db2.gz RYHRUXBDNLVTTC-UHFFFAOYSA-N 0 1 377.470 1.630 50 30 GDEAMN C=C(C)Cn1c(N2CCN(Cc3ccccc3)CC2)nc2c1c(=O)[nH]c(=O)n2C ZINC000055558873 518638101 /nfs/dbraw/zinc/63/81/01/518638101.db2.gz ZIPKDEDYICRQJY-UHFFFAOYSA-N 0 1 394.479 1.322 50 30 GDEAMN C=CCC[C@@H](O)CN1CCN(Cc2nc(C(=O)NC[C@@H](C)CC)co2)CC1 ZINC000034677393 518718300 /nfs/dbraw/zinc/71/83/00/518718300.db2.gz ADLQINYLAWHMGA-DLBZAZTESA-N 0 1 378.517 1.895 50 30 GDEAMN COc1ccc(C(=O)C2C(=O)C(=O)N(CCO)[C@@H]2c2ccc(O)cc2)cc1OC ZINC000096336453 523559339 /nfs/dbraw/zinc/55/93/39/523559339.db2.gz FRYKWTGHKXCTAH-GOSISDBHSA-N 0 1 399.399 1.980 50 30 GDEAMN O=C(c1ccccc1)C1C(=O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccncc1 ZINC000004311119 526267844 /nfs/dbraw/zinc/26/78/44/526267844.db2.gz GWZJPUJCAADVKL-IBGZPJMESA-N 0 1 393.443 1.992 50 30 GDEAMN COc1ccc(C(=N)NOC(=O)CN(C)S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000005014266 570424054 /nfs/dbraw/zinc/42/40/54/570424054.db2.gz FEYIBZKXDFIPDK-UHFFFAOYSA-N 0 1 391.449 1.488 50 30 GDEAMN COc1cc([C@H]2C3C(=O)CC(C)(C)CC3=Nc3nnnn32)cc([N+](=O)[O-])c1O ZINC000018196050 221389775 /nfs/dbraw/zinc/38/97/75/221389775.db2.gz OICUDOKGSOYICX-AWEZNQCLSA-N 0 1 386.368 1.954 50 30 GDEAMN C=CCC[C@@H](O)CN1CCN(Cc2nc(C(=O)NC[C@H](C)CC)co2)CC1 ZINC000034677392 518718787 /nfs/dbraw/zinc/71/87/87/518718787.db2.gz ADLQINYLAWHMGA-IAGOWNOFSA-N 0 1 378.517 1.895 50 30 GDEAMN C#CCN1c2ccccc2[C@@]2(N[C@H](C)[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@H]32)C1=O ZINC000015319845 570247171 /nfs/dbraw/zinc/24/71/71/570247171.db2.gz TYOAHTVRXLESJN-BUFVEUBRSA-N 0 1 385.423 1.659 50 30 GDEAMN N#CCC(=O)N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1Cl ZINC000006659684 530542217 /nfs/dbraw/zinc/54/22/17/530542217.db2.gz UBTMIXLDSJMPLK-WWTZIWLLSA-N 0 1 383.882 1.851 50 30 GDEAMN N#Cc1ccc(C(=O)N2CCC3(CC2)c2[nH]cnc2CCN3C(=O)C2CC2)cn1 ZINC000095519975 222345560 /nfs/dbraw/zinc/34/55/60/222345560.db2.gz AFVOUPVXBTYILN-UHFFFAOYSA-N 0 1 390.447 1.603 50 30 GDEAMN CN(C)[C@@H](CNC(=O)C(=O)Nc1ccccc1C#N)c1ccc2c(c1)CCO2 ZINC000096096808 222378776 /nfs/dbraw/zinc/37/87/76/222378776.db2.gz HVIDALZOMZTRJI-SFHVURJKSA-N 0 1 378.432 1.851 50 30 GDEAMN Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCN(C)C)[C@@H]1c1ccncc1 ZINC000102739617 527602583 /nfs/dbraw/zinc/60/25/83/527602583.db2.gz UEDJCNHKKUMZLT-GROYHEBESA-N 0 1 383.452 1.415 50 30 GDEAMN C=C(C)C[NH+]1CCN(C[C@@H](CC(=O)Nc2cccnc2OC)C(=O)[O-])CC1 ZINC000072405296 570776844 /nfs/dbraw/zinc/77/68/44/570776844.db2.gz QNZCHOHHVQMBEA-OAHLLOKOSA-N 0 1 376.457 1.313 50 30 GDEAMN C#CCN1c2ccccc2[C@@]2(N[C@H](C)[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]32)C1=O ZINC000217614863 212112694 /nfs/dbraw/zinc/11/26/94/212112694.db2.gz LYOAONQUUIWJHU-OCAQFLDPSA-N 0 1 399.450 1.655 50 30 GDEAMN C=CCN1C(=O)NC(=O)/C(=C\c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)C1=O ZINC000004675920 212079582 /nfs/dbraw/zinc/07/95/82/212079582.db2.gz XTAIIOCKSPXFPB-JLHYYAGUSA-N 0 1 386.364 1.079 50 30 GDEAMN Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCN(C)C)[C@@H]1c1ccncc1 ZINC000013731526 527605911 /nfs/dbraw/zinc/60/59/11/527605911.db2.gz GRWCUZXIEJWFOT-QGZVFWFLSA-N 0 1 383.452 1.572 50 30 GDEAMN O=C(c1ccccc1)C1C(=O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccccn1 ZINC000102716179 526952970 /nfs/dbraw/zinc/95/29/70/526952970.db2.gz KEJWKAXRDQLTJD-WOOAAIBNSA-N 0 1 393.443 1.836 50 30 GDEAMN COC(=O)[C@]1(O)C(C(=O)c2ccc([N+](=O)[O-])cc2)=C(O)C(=O)N1c1ccccc1 ZINC000005445580 570595406 /nfs/dbraw/zinc/59/54/06/570595406.db2.gz MMOBVBCAAFMBCW-LJQANCHMSA-N 0 1 398.327 1.498 50 30 GDEAMN CC(=O)C1=CCC(=NC(=O)[C@@H](NC(=O)N[C@H]2CCS(=O)(=O)C2)C(C)C)C=C1 ZINC000334158430 570876219 /nfs/dbraw/zinc/87/62/19/570876219.db2.gz NPAUGQJLVSXIOI-HOTGVXAUSA-N 0 1 395.481 1.423 50 30 GDEAMN COCCOC(=NC(=O)c1ccc2c(c1)OCO2)NCCN1CCCCC1 ZINC000004906105 571007871 /nfs/dbraw/zinc/00/78/71/571007871.db2.gz JXOBPEMHIAGZRY-UHFFFAOYSA-N 0 1 377.441 1.650 50 30 GDEAMN Cc1ccc(N2C[C@H](C(=O)N3CCc4[nH]c(=O)c(C#N)cc4C3)CC2=O)cc1C ZINC000225681525 222690070 /nfs/dbraw/zinc/69/00/70/222690070.db2.gz QQXIJSXTBIISHF-QGZVFWFLSA-N 0 1 390.443 1.801 50 30 GDEAMN C#CCN1c2ccccc2[C@@]2(N[C@H](C)[C@H]3C(=O)N(c4ccccc4)C(=O)[C@H]32)C1=O ZINC000100162489 518273256 /nfs/dbraw/zinc/27/32/56/518273256.db2.gz TYOAHTVRXLESJN-HHYGYBFDSA-N 0 1 385.423 1.659 50 30 GDEAMN C#Cc1cccc(NC(=O)C(=O)N[C@@H](CN2CCN(C)CC2)c2ccccc2)c1 ZINC000095455036 518361645 /nfs/dbraw/zinc/36/16/45/518361645.db2.gz SZCNVBKNLRRJPT-NRFANRHFSA-N 0 1 390.487 1.711 50 30 GDEAMN C/C(Cl)=C\Cn1c(NN=Cc2ccncc2)nc2c1c(=O)n(C)c(=O)n2C ZINC000005156494 518475417 /nfs/dbraw/zinc/47/54/17/518475417.db2.gz WPPZKQXXBGRPCN-XMONHYIXSA-N 0 1 387.831 1.417 50 30 GDEAMN CN1C(=[NH+]C([O-])=Cc2c(F)cccc2Cl)S[C@H]2CS(=O)(=O)C[C@@H]21 ZINC000013655516 523672266 /nfs/dbraw/zinc/67/22/66/523672266.db2.gz IZDADYFMWDYYRX-AMHNQIPVSA-N 0 1 376.862 1.748 50 30 GDEAMN Cn1c(NN=Cc2cccs2)nc2c1c(=O)n(Cc1ccccc1)c(=O)n2C ZINC000004334662 527073644 /nfs/dbraw/zinc/07/36/44/527073644.db2.gz HHHANRLOCHINKX-RGVLZGJSSA-N 0 1 394.460 1.990 50 30 GDEAMN COCCNC(=O)C(C#N)c1nc2ccccc2nc1N1C[C@@H](C)O[C@H](C)C1 ZINC000004811943 570998771 /nfs/dbraw/zinc/99/87/71/570998771.db2.gz WNEQGPZQVSXWMT-RBSFLKMASA-N 0 1 383.452 1.613 50 30 GDEAMN C#C[C@H](CO)N(CCN(Cc1ccccc1)[C@H](C#C)CO)Cc1ccccc1 ZINC000019300175 212104210 /nfs/dbraw/zinc/10/42/10/212104210.db2.gz SYZUQSPEEKTLNH-DNQXCXABSA-N 0 1 376.500 1.979 50 30 GDEAMN COCC(=O)N1CCc2nc[nH]c2C12CCN(C(=O)c1cccc(C#N)c1)CC2 ZINC000095518760 222345122 /nfs/dbraw/zinc/34/51/22/222345122.db2.gz RNQQFKCHPRNVMU-UHFFFAOYSA-N 0 1 393.447 1.444 50 30 GDEAMN COc1cccc(C=NNc2nc3c(c(=O)[nH]c(=O)n3C)n2CC(C)C)c1O ZINC000005917405 525773189 /nfs/dbraw/zinc/77/31/89/525773189.db2.gz WIPXSRULDLFKGT-UFWORHAWSA-N 0 1 386.412 1.240 50 30 GDEAMN Cc1ncc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccncc2)c(C)n1 ZINC000102751882 527218421 /nfs/dbraw/zinc/21/84/21/527218421.db2.gz MBRSHKSKXGGIBL-HVESIFNPSA-N 0 1 381.436 1.472 50 30 GDEAMN