smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C(=[NH+]/CCCCCC/N=C\c1ccc2c(c1)OCO2)\c1ccc2c(c1)OCO2 ZINC000104063620 518375883 /nfs/dbraw/zinc/37/58/83/518375883.db2.gz ZWPDHGGXVIGYSN-NQGGHMMCSA-N 1 2 380.444 4.242 40 30 GIEBLO C(=N/CCCCCC/[NH+]=C\c1ccc2c(c1)OCO2)\c1ccc2c(c1)OCO2 ZINC000104063620 518375891 /nfs/dbraw/zinc/37/58/91/518375891.db2.gz ZWPDHGGXVIGYSN-NQGGHMMCSA-N 1 2 380.444 4.242 40 30 GIEBLO C=CCn1c2ccccc2[nH+]c1N1CCC(C(=O)N[C@H](C)c2ccccc2)CC1 ZINC000012116493 570235473 /nfs/dbraw/zinc/23/54/73/570235473.db2.gz HWMQAIVRWDBUQP-GOSISDBHSA-N 1 2 388.515 4.316 40 30 GIEBLO O=C(COc1ccc2ccccc2c1)/N=C1\[NH+]=C2C=CC=CN2Cc2ccccc21 ZINC000015906706 570287530 /nfs/dbraw/zinc/28/75/30/570287530.db2.gz OJFNEDMUPIQJQK-RFBIWTDZSA-N 1 2 393.446 4.490 40 30 GIEBLO COc1cc(C[NH+]2CCOCC2)cc(/C=N/c2ccc3ccccc3c2)c1O ZINC000035185457 522387163 /nfs/dbraw/zinc/38/71/63/522387163.db2.gz IEVURNYZGQJIFY-BUVRLJJBSA-N 1 2 376.456 4.137 40 30 GIEBLO C=CCn1c2ccccc2[nH+]c1N1CCC(C(=O)Nc2ccc(F)cc2F)CC1 ZINC000019016163 570282147 /nfs/dbraw/zinc/28/21/47/570282147.db2.gz GRSDZNIVZOJOCH-UHFFFAOYSA-N 1 2 396.441 4.356 40 30 GIEBLO CN(C)c1ccc(/C=[NH+]\NC(=S)NC23CC4CC(CC(C4)C2)C3)c(Cl)c1 ZINC000104103347 522133728 /nfs/dbraw/zinc/13/37/28/522133728.db2.gz VXLHVCSDFMYPPP-UUYOSTAYSA-N 1 2 390.984 4.173 40 30 GIEBLO O=C(/N=C1\[NH+]=C2C=CC=CN2Cc2ccccc21)c1cccc(Br)c1 ZINC000102944797 527661648 /nfs/dbraw/zinc/66/16/48/527661648.db2.gz IOOUUTSXFGEANY-NMWGTECJSA-N 1 2 392.256 4.334 40 30 GIEBLO C/C(CC(=O)Cc1ccccc1)=N\CC/[NH+]=C(\C)CC(=O)Cc1ccccc1 ZINC000104364288 570301927 /nfs/dbraw/zinc/30/19/27/570301927.db2.gz UXWJIULUAABLEN-FQHZWJPGSA-N 1 2 376.500 4.312 40 30 GIEBLO C[NH+](C)c1ccc(-n2cccc2/C=C2\SC(=Nc3ccccc3)NC2=O)cc1 ZINC000408953909 529774793 /nfs/dbraw/zinc/77/47/93/529774793.db2.gz QNUCQOHLJFLQCE-HKWRFOASSA-N 1 2 388.496 4.435 40 30 GIEBLO COCC/[NH+]=C1\Sc2nc3c(C)cc(C)cc3cc2CN1Cc1cccnc1 ZINC000035314478 204167153 /nfs/dbraw/zinc/16/71/53/204167153.db2.gz XHESMSBZQKDXIS-GYHWCHFESA-N 1 2 392.528 4.357 40 30 GIEBLO CCOCCC/[NH+]=C1/Sc2nc3c(ccc(C)c3C)cc2CN1CCOC ZINC000004858995 570639785 /nfs/dbraw/zinc/63/97/85/570639785.db2.gz UYKAKCLLFKGQOA-QURGRASLSA-N 1 2 387.549 4.188 40 30 GIEBLO Cc1cncc(C[N@@H+]2CCC[C@H]2c2csc(Nc3cc(C#N)ccn3)n2)c1 ZINC000585294440 570720209 /nfs/dbraw/zinc/72/02/09/570720209.db2.gz FOSGKQQLWGYYOW-SFHVURJKSA-N 1 2 376.489 4.194 40 30 GIEBLO Cc1cncc(C[N@H+]2CCC[C@H]2c2csc(Nc3cc(C#N)ccn3)n2)c1 ZINC000585294440 570720214 /nfs/dbraw/zinc/72/02/14/570720214.db2.gz FOSGKQQLWGYYOW-SFHVURJKSA-N 1 2 376.489 4.194 40 30 GIEBLO O=C(/N=C(/[NH+]=C(/c1ccccc1)N1CCOCC1)c1ccccc1)c1ccccc1 ZINC000104210716 570299500 /nfs/dbraw/zinc/29/95/00/570299500.db2.gz FJMXHQHBQGWAQX-UTGPJPPZSA-N 1 2 397.478 4.053 40 30 GIEBLO CCOc1ccc2nc3c(cc2c1)CN(CCO)/C(=[NH+]\Cc1ccccc1)S3 ZINC000004858470 570639329 /nfs/dbraw/zinc/63/93/29/570639329.db2.gz IZNFHEHRYJOWAP-GHVJWSGMSA-N 1 2 393.512 4.090 40 30 GIEBLO Cc1ccc(C[N@@H+]2CCCC[C@@H]2c2csc(Nc3ccc(C#N)nc3)n2)o1 ZINC000585294952 570718291 /nfs/dbraw/zinc/71/82/91/570718291.db2.gz WIUZNIGZGWKIKS-LJQANCHMSA-N 1 2 379.489 4.204 40 30 GIEBLO Cc1ccc(C[N@H+]2CCCC[C@@H]2c2csc(Nc3ccc(C#N)nc3)n2)o1 ZINC000585294952 570718293 /nfs/dbraw/zinc/71/82/93/570718293.db2.gz WIUZNIGZGWKIKS-LJQANCHMSA-N 1 2 379.489 4.204 40 30 GIEBLO N#Cc1c(F)cccc1Nc1cc(-c2ccccc2)[nH+]c(NC2CCCCC2)n1 ZINC000328963749 203767295 /nfs/dbraw/zinc/76/72/95/203767295.db2.gz BQEBKOVAQMHFOL-UHFFFAOYSA-N 1 2 387.462 4.486 40 30 GIEBLO C=CCn1c2ccccc2[nH+]c1N1CCC(C(=O)N[C@H](C)c2cccs2)CC1 ZINC000012116498 570235381 /nfs/dbraw/zinc/23/53/81/570235381.db2.gz BFEVFZFQWZDXQT-MRXNPFEDSA-N 1 2 394.544 4.378 40 30 GIEBLO Cc1cccnc1C[N@@H+]1CCCC[C@H]1c1csc(Nc2ccc(C#N)nc2)n1 ZINC000585293408 570719155 /nfs/dbraw/zinc/71/91/55/570719155.db2.gz GZFAKCWORZFONR-FQEVSTJZSA-N 1 2 390.516 4.006 40 30 GIEBLO Cc1cccnc1C[N@H+]1CCCC[C@H]1c1csc(Nc2ccc(C#N)nc2)n1 ZINC000585293408 570719156 /nfs/dbraw/zinc/71/91/56/570719156.db2.gz GZFAKCWORZFONR-FQEVSTJZSA-N 1 2 390.516 4.006 40 30 GIEBLO CN(C)c1ccc(/C=[NH+]/NC(=S)NC23CC4CC(CC(C4)C2)C3)c(Cl)c1 ZINC000016922648 570935355 /nfs/dbraw/zinc/93/53/55/570935355.db2.gz VXLHVCSDFMYPPP-WSDLNYQXSA-N 1 2 390.984 4.173 40 30 GIEBLO C=CCn1c2ccccc2[nH+]c1N1CCC(C(=O)N[C@@H](C)c2cccs2)CC1 ZINC000012116499 570235979 /nfs/dbraw/zinc/23/59/79/570235979.db2.gz BFEVFZFQWZDXQT-INIZCTEOSA-N 1 2 394.544 4.378 40 30 GIEBLO COc1ccc(/C=C/C(=O)c2ccc(-n3cc[nH+]c3)cc2)cc1Cn1cccn1 ZINC000006275187 570997079 /nfs/dbraw/zinc/99/70/79/570997079.db2.gz DUDPRDKPDABZQO-YCRREMRBSA-N 1 2 384.439 4.022 40 30 GIEBLO O=S1(=O)CCC(=NNc2cc[nH+]c3cc(Cl)ccc23)c2cc(F)ccc21 ZINC000013319770 527298524 /nfs/dbraw/zinc/29/85/24/527298524.db2.gz AEMKWUQKUYHWPU-XQNSMLJCSA-N 1 2 389.839 4.021 40 30 GIEBLO N#Cc1ccnc(Nc2nc([C@@H]3CCCC[N@@H+]3Cc3ccncc3)cs2)c1 ZINC000585294925 570717664 /nfs/dbraw/zinc/71/76/64/570717664.db2.gz LPTSKIQEHKMTGN-SFHVURJKSA-N 1 2 376.489 4.276 40 30 GIEBLO N#Cc1ccnc(Nc2nc([C@@H]3CCCC[N@H+]3Cc3ccncc3)cs2)c1 ZINC000585294925 570717666 /nfs/dbraw/zinc/71/76/66/570717666.db2.gz LPTSKIQEHKMTGN-SFHVURJKSA-N 1 2 376.489 4.276 40 30 GIEBLO C/C(CC(=O)Cc1ccccc1)=N/CC/[NH+]=C(/C)CC(=O)Cc1ccccc1 ZINC000104364298 570301918 /nfs/dbraw/zinc/30/19/18/570301918.db2.gz UXWJIULUAABLEN-DQIQZUARSA-N 1 2 376.500 4.312 40 30 GIEBLO Cc1cc(C)[nH+]c(N2NC3=C(C(=O)C[C@@H](c4ccco4)C3)[C@H]2c2ccccc2)n1 ZINC000008558943 570770774 /nfs/dbraw/zinc/77/07/74/570770774.db2.gz LCKPASQOXBDRBU-HTAPYJJXSA-N 1 2 386.455 4.153 40 30 GIEBLO C=CCN1CCc2cc(-c3c[nH+]cn3[C@@H](C)Cc3c(C)nn(C)c3C)ccc21 ZINC000019719371 570282892 /nfs/dbraw/zinc/28/28/92/570282892.db2.gz IEKQKBKOESHVHD-INIZCTEOSA-N 1 2 375.520 4.253 40 30 GIEBLO Cc1ccc(C[N@@H+]2CCCC[C@H]2c2csc(Nc3ccc(C#N)nc3)n2)o1 ZINC000585294950 570717811 /nfs/dbraw/zinc/71/78/11/570717811.db2.gz WIUZNIGZGWKIKS-IBGZPJMESA-N 1 2 379.489 4.204 40 30 GIEBLO Cc1ccc(C[N@H+]2CCCC[C@H]2c2csc(Nc3ccc(C#N)nc3)n2)o1 ZINC000585294950 570717813 /nfs/dbraw/zinc/71/78/13/570717813.db2.gz WIUZNIGZGWKIKS-IBGZPJMESA-N 1 2 379.489 4.204 40 30 GIEBLO Cc1cc(Br)cc(/C=N/c2ccc(C[NH+]3CCOCC3)cc2)c1O ZINC000022388268 526153075 /nfs/dbraw/zinc/15/30/75/526153075.db2.gz KVZNLWGJAHJOMU-CIAFOILYSA-N 1 2 389.293 4.046 40 30 GIEBLO CC(=O)O[C@H]1CC[C@@]2(C)[C@H](CC[C@H]3[C@@H]4CC/C(=[NH+]\CCO)[C@@]4(C)CC[C@@H]32)C1 ZINC000118929212 570368678 /nfs/dbraw/zinc/36/86/78/570368678.db2.gz QWEJYPZKJJWPEX-ZCVZDDOZSA-N 1 2 375.553 4.394 40 30 GIEBLO Cc1cccnc1C[N@@H+]1CCC[C@@H]1c1csc(Nc2cc(C#N)ccn2)n1 ZINC000585295363 570279820 /nfs/dbraw/zinc/27/98/20/570279820.db2.gz WQEWNOOEVSFQQF-GOSISDBHSA-N 1 2 376.489 4.194 40 30 GIEBLO Cc1cccnc1C[N@H+]1CCC[C@@H]1c1csc(Nc2cc(C#N)ccn2)n1 ZINC000585295363 570279822 /nfs/dbraw/zinc/27/98/22/570279822.db2.gz WQEWNOOEVSFQQF-GOSISDBHSA-N 1 2 376.489 4.194 40 30 GIEBLO Cc1cc(C)[nH+]c(N2NC3=C(C(=O)CC(C)(C)C3)[C@H]2c2ccccc2Cl)n1 ZINC000008558935 570770930 /nfs/dbraw/zinc/77/09/30/570770930.db2.gz SLVIDVJJQWMJBG-LJQANCHMSA-N 1 2 382.895 4.456 40 30 GIEBLO CN(C)c1ccc(C=[NH+]Nc2ccc(C(F)(F)F)cn2)cc1Br ZINC000409074933 529774950 /nfs/dbraw/zinc/77/49/50/529774950.db2.gz ONJLNWIBYDZEMX-ODCIPOBUSA-N 1 2 387.203 4.375 40 30 GIEBLO Cc1cc(Br)c(O)c(/C=N/c2ccc(C[NH+]3CCOCC3)cc2)c1 ZINC000022388263 526153370 /nfs/dbraw/zinc/15/33/70/526153370.db2.gz VSTFWYRJSJLGIM-CIAFOILYSA-N 1 2 389.293 4.046 40 30 GIEBLO Cc1[nH+]c2ccccc2n1CCc1n[nH]c(=S)n1N=Cc1ccccc1Cl ZINC000013409792 527171126 /nfs/dbraw/zinc/17/11/26/527171126.db2.gz YYGOUWRXXMYUNP-MTJSOVHGSA-N 1 2 396.907 4.377 40 30 GIEBLO COc1cc(C=NNc2cc[nH+]c3cc(Cl)ccc23)c([N+](=O)[O-])cc1OC ZINC000033926594 522007598 /nfs/dbraw/zinc/00/75/98/522007598.db2.gz MJXWMBKNTGEPJV-FBHDLOMBSA-N 1 2 386.795 4.260 40 30 GIEBLO O=S1(=O)CCC(=NNc2cc[nH+]c3cc(Cl)ccc23)c2cc(F)ccc21 ZINC000033042714 527297803 /nfs/dbraw/zinc/29/78/03/527297803.db2.gz AEMKWUQKUYHWPU-KQWNVCNZSA-N 1 2 389.839 4.021 40 30 GIEBLO O=[N+]([O-])c1ccc(NCC/[NH+]=C/c2cc(Cc3ccccc3)ccc2O)cc1 ZINC000006756985 527363751 /nfs/dbraw/zinc/36/37/51/527363751.db2.gz AOCYNKUZHPXLPU-XQNSMLJCSA-N 1 2 375.428 4.422 40 30 GIEBLO Cc1cc(C)[nH+]c(N2NC3=C(C(=O)C[C@@H](c4ccco4)C3)[C@@H]2c2ccccc2)n1 ZINC000008558945 570770950 /nfs/dbraw/zinc/77/09/50/570770950.db2.gz LCKPASQOXBDRBU-JTSKRJEESA-N 1 2 386.455 4.153 40 30 GIEBLO N#Cc1cccc(OCc2[nH+]c(N)nc(N)c2-c2ccc(Cl)c(Cl)c2)c1 ZINC000013285076 210056538 /nfs/dbraw/zinc/05/65/38/210056538.db2.gz JTFFQGZOZGTMJE-UHFFFAOYSA-N 1 2 386.242 4.065 40 30 GIEBLO Fc1cc(/C=[NH+]/NCc2c(Cl)cccc2Cl)ccc1N1CCOCC1 ZINC000009197893 526293885 /nfs/dbraw/zinc/29/38/85/526293885.db2.gz LYVJTHSOXQLSET-SSDVNMTOSA-N 1 2 382.266 4.093 40 30 GIEBLO O=C(/N=C1\[NH+]=C2C=CC=CN2Cc2ccccc21)c1ccccc1Br ZINC000102660650 527661950 /nfs/dbraw/zinc/66/19/50/527661950.db2.gz WDRRJBFNVQEHAV-NMWGTECJSA-N 1 2 392.256 4.334 40 30 GIEBLO O=C(/N=C(\[NH+]=C(\c1ccccc1)N1CCOCC1)c1ccccc1)c1ccccc1 ZINC000017951731 527660338 /nfs/dbraw/zinc/66/03/38/527660338.db2.gz FJMXHQHBQGWAQX-VJPFFLOMSA-N 1 2 397.478 4.053 40 30 GIEBLO C(=N/CCCCCC/[NH+]=C/c1ccc2c(c1)OCO2)\c1ccc2c(c1)OCO2 ZINC000018118356 518376380 /nfs/dbraw/zinc/37/63/80/518376380.db2.gz ZWPDHGGXVIGYSN-RNIAWFEPSA-N 1 2 380.444 4.242 40 30 GIEBLO Cc1cccnc1C[N@@H+]1CCCC[C@@H]1c1csc(Nc2ccc(C#N)nc2)n1 ZINC000585293409 570717095 /nfs/dbraw/zinc/71/70/95/570717095.db2.gz GZFAKCWORZFONR-HXUWFJFHSA-N 1 2 390.516 4.006 40 30 GIEBLO Cc1cccnc1C[N@H+]1CCCC[C@@H]1c1csc(Nc2ccc(C#N)nc2)n1 ZINC000585293409 570717098 /nfs/dbraw/zinc/71/70/98/570717098.db2.gz GZFAKCWORZFONR-HXUWFJFHSA-N 1 2 390.516 4.006 40 30 GIEBLO Oc1ccc2ccccc2c1/C=N\N1CC[NH+](Cc2ccccc2Cl)CC1 ZINC000013633119 570764568 /nfs/dbraw/zinc/76/45/68/570764568.db2.gz AQTNIGVZOOKFSI-IWIPYMOSSA-N 1 2 379.891 4.351 40 30 GIEBLO C=CCn1c2ccccc2[nH+]c1N1CCC(C(=O)N[C@@H](C)c2ccccc2)CC1 ZINC000012116494 570235691 /nfs/dbraw/zinc/23/56/91/570235691.db2.gz HWMQAIVRWDBUQP-SFHVURJKSA-N 1 2 388.515 4.316 40 30 GIEBLO O=C(/N=C(\[NH+]=C(/c1ccccc1)N1CCOCC1)c1ccccc1)c1ccccc1 ZINC000104210710 570299512 /nfs/dbraw/zinc/29/95/12/570299512.db2.gz FJMXHQHBQGWAQX-CUKMQVATSA-N 1 2 397.478 4.053 40 30 GIEBLO C/C(CC(=O)Cc1ccccc1)=N\CC/[NH+]=C(/C)CC(=O)Cc1ccccc1 ZINC000104364293 570301903 /nfs/dbraw/zinc/30/19/03/570301903.db2.gz UXWJIULUAABLEN-GAHATOAQSA-N 1 2 376.500 4.312 40 30 GIEBLO C/C(CC(=O)Cc1ccccc1)=[NH+]\CC/N=C(/C)CC(=O)Cc1ccccc1 ZINC000104364293 570301906 /nfs/dbraw/zinc/30/19/06/570301906.db2.gz UXWJIULUAABLEN-GAHATOAQSA-N 1 2 376.500 4.312 40 30 GIEBLO C#CCOc1ccc(C[N@H+](Cc2cccnc2)Cc2ccccc2F)cc1OC ZINC000013569002 518323809 /nfs/dbraw/zinc/32/38/09/518323809.db2.gz JJSCHTAFQOOMAY-UHFFFAOYSA-N 1 2 390.458 4.444 40 30 GIEBLO C#CCOc1ccc(C[N@@H+](Cc2cccnc2)Cc2ccccc2F)cc1OC ZINC000013569002 518323814 /nfs/dbraw/zinc/32/38/14/518323814.db2.gz JJSCHTAFQOOMAY-UHFFFAOYSA-N 1 2 390.458 4.444 40 30 GIEBLO C=CCN1CCc2cc(-c3c[nH+]cn3[C@H](C)Cc3c(C)nn(C)c3C)ccc21 ZINC000019719372 570282926 /nfs/dbraw/zinc/28/29/26/570282926.db2.gz IEKQKBKOESHVHD-MRXNPFEDSA-N 1 2 375.520 4.253 40 30 GIEBLO CCOC(=O)c1c(NC(=S)Nc2ccc(C)cc2)sc2c1CC[N@H+](C)C2 ZINC000005844681 570459300 /nfs/dbraw/zinc/45/93/00/570459300.db2.gz GBGQWSROVBRSDL-UHFFFAOYSA-N 1 2 389.546 4.251 40 30 GIEBLO CCOC(=O)c1c(NC(=S)Nc2ccc(C)cc2)sc2c1CC[N@@H+](C)C2 ZINC000005844681 570459302 /nfs/dbraw/zinc/45/93/02/570459302.db2.gz GBGQWSROVBRSDL-UHFFFAOYSA-N 1 2 389.546 4.251 40 30 GIEBLO Cc1cncc(C[N@@H+]2CCC[C@@H]2c2csc(Nc3cc(C#N)ccn3)n2)c1 ZINC000585294439 570717327 /nfs/dbraw/zinc/71/73/27/570717327.db2.gz FOSGKQQLWGYYOW-GOSISDBHSA-N 1 2 376.489 4.194 40 30 GIEBLO Cc1cncc(C[N@H+]2CCC[C@@H]2c2csc(Nc3cc(C#N)ccn3)n2)c1 ZINC000585294439 570717328 /nfs/dbraw/zinc/71/73/28/570717328.db2.gz FOSGKQQLWGYYOW-GOSISDBHSA-N 1 2 376.489 4.194 40 30 GIEBLO Cc1cnccc1C[N@@H+]1CCCC[C@H]1c1csc(Nc2ccc(C#N)nc2)n1 ZINC000585293030 570720533 /nfs/dbraw/zinc/72/05/33/570720533.db2.gz CFMYHZSQYHTBNB-FQEVSTJZSA-N 1 2 390.516 4.006 40 30 GIEBLO Cc1cnccc1C[N@H+]1CCCC[C@H]1c1csc(Nc2ccc(C#N)nc2)n1 ZINC000585293030 570720534 /nfs/dbraw/zinc/72/05/34/570720534.db2.gz CFMYHZSQYHTBNB-FQEVSTJZSA-N 1 2 390.516 4.006 40 30 GIEBLO Cc1cc(C)[nH+]c(N2NC3=C(C(=O)C[C@H](c4ccco4)C3)[C@@H]2c2ccccc2)n1 ZINC000227129532 570954649 /nfs/dbraw/zinc/95/46/49/570954649.db2.gz LCKPASQOXBDRBU-VGSWGCGISA-N 1 2 386.455 4.153 40 30 GIEBLO CCn1c2ccccc2nc1N[NH+]=Cc1ccc(N(C)C)c(Br)c1 ZINC000408692049 231095278 /nfs/dbraw/zinc/09/52/78/231095278.db2.gz CGXAPAPHCPLNEK-UDWIEESQSA-N 1 2 386.297 4.331 40 30 GIEBLO Clc1ccccc1C[NH+]1CCN(/N=C\c2cccc(Br)c2)CC1 ZINC000019771567 526987562 /nfs/dbraw/zinc/98/75/62/526987562.db2.gz ZXHYQEINBUZJTD-BKUYFWCQSA-N 1 2 392.728 4.254 40 30 GIEBLO Cc1ccc(O)c(/C=N/c2sc3c(c2C(=O)OC(C)(C)C)CC[N@@H+](C)C3)c1 ZINC000004838654 570633864 /nfs/dbraw/zinc/63/38/64/570633864.db2.gz MOKNPLWMKCZBHW-SSDVNMTOSA-N 1 2 386.517 4.456 40 30 GIEBLO Cc1ccc(O)c(/C=N/c2sc3c(c2C(=O)OC(C)(C)C)CC[N@H+](C)C3)c1 ZINC000004838654 570633869 /nfs/dbraw/zinc/63/38/69/570633869.db2.gz MOKNPLWMKCZBHW-SSDVNMTOSA-N 1 2 386.517 4.456 40 30 GIEBLO N#Cc1ccnc(Nc2nc([C@H]3CCCC[N@@H+]3Cc3ccccn3)cs2)c1 ZINC000585295229 570718401 /nfs/dbraw/zinc/71/84/01/570718401.db2.gz QVLZAHXLFNXJDC-GOSISDBHSA-N 1 2 376.489 4.276 40 30 GIEBLO N#Cc1ccnc(Nc2nc([C@H]3CCCC[N@H+]3Cc3ccccn3)cs2)c1 ZINC000585295229 570718405 /nfs/dbraw/zinc/71/84/05/570718405.db2.gz QVLZAHXLFNXJDC-GOSISDBHSA-N 1 2 376.489 4.276 40 30 GIEBLO COc1cc(N2CCCC2)c(OC)cc1C=[NH+]Nc1ccc(C(F)(F)F)cn1 ZINC000409099376 231160025 /nfs/dbraw/zinc/16/00/25/231160025.db2.gz QTZXCCFJFFYJEN-MYKKPKGFSA-N 1 2 394.397 4.164 40 30 GIEBLO O=C(/N=C1/[NH+]=C2C=CC=CN2Cc2ccccc21)c1cccc(Br)c1 ZINC000013305352 527661306 /nfs/dbraw/zinc/66/13/06/527661306.db2.gz IOOUUTSXFGEANY-FCDQGJHFSA-N 1 2 392.256 4.334 40 30 GIEBLO CC(=O)O[C@@H]1CC[C@@]2(C)[C@H](CC[C@H]3[C@@H]4CC/C(=[NH+]\CCO)[C@@]4(C)CC[C@@H]32)C1 ZINC000118929208 570368637 /nfs/dbraw/zinc/36/86/37/570368637.db2.gz QWEJYPZKJJWPEX-FYAVDHQRSA-N 1 2 375.553 4.394 40 30 GIEBLO CC(=O)O[C@H]1CC[C@@]2(C)[C@H](CC[C@H]3[C@@H]4CC/C(=[NH+]/CCO)[C@@]4(C)CC[C@@H]32)C1 ZINC000118929213 570368845 /nfs/dbraw/zinc/36/88/45/570368845.db2.gz QWEJYPZKJJWPEX-YTIOJCNYSA-N 1 2 375.553 4.394 40 30 GIEBLO Cc1cnccc1C[N@@H+]1CCCC[C@@H]1c1csc(Nc2ccc(C#N)nc2)n1 ZINC000585293031 570718725 /nfs/dbraw/zinc/71/87/25/570718725.db2.gz CFMYHZSQYHTBNB-HXUWFJFHSA-N 1 2 390.516 4.006 40 30 GIEBLO Cc1cnccc1C[N@H+]1CCCC[C@@H]1c1csc(Nc2ccc(C#N)nc2)n1 ZINC000585293031 570718732 /nfs/dbraw/zinc/71/87/32/570718732.db2.gz CFMYHZSQYHTBNB-HXUWFJFHSA-N 1 2 390.516 4.006 40 30 GIEBLO Cc1cccnc1C[N@@H+]1CCC[C@H]1c1csc(Nc2cc(C#N)ccn2)n1 ZINC000585295364 570719242 /nfs/dbraw/zinc/71/92/42/570719242.db2.gz WQEWNOOEVSFQQF-SFHVURJKSA-N 1 2 376.489 4.194 40 30 GIEBLO Cc1cccnc1C[N@H+]1CCC[C@H]1c1csc(Nc2cc(C#N)ccn2)n1 ZINC000585295364 570719244 /nfs/dbraw/zinc/71/92/44/570719244.db2.gz WQEWNOOEVSFQQF-SFHVURJKSA-N 1 2 376.489 4.194 40 30 GIEBLO Cc1cc(C)[nH+]c(N2NC3=C(C(=O)CC(C)(C)C3)[C@@H]2c2ccccc2Cl)n1 ZINC000008558940 570770753 /nfs/dbraw/zinc/77/07/53/570770753.db2.gz SLVIDVJJQWMJBG-IBGZPJMESA-N 1 2 382.895 4.456 40 30 GIEBLO Cc1[nH+]c2ccccc2n1CCc1n[nH]c(=S)n1N=Cc1ccccc1Cl ZINC000013409801 527170888 /nfs/dbraw/zinc/17/08/88/527170888.db2.gz YYGOUWRXXMYUNP-CIAFOILYSA-N 1 2 396.907 4.377 40 30 GIEBLO O=C(/N=C1/[NH+]=C2C=CC=CN2Cc2ccccc21)c1ccccc1Br ZINC000013303049 527661236 /nfs/dbraw/zinc/66/12/36/527661236.db2.gz WDRRJBFNVQEHAV-FCDQGJHFSA-N 1 2 392.256 4.334 40 30 GIEBLO C=CCN1C(=O)S/C(=C/c2cc(C)n(-c3ccc([NH+](C)C)cc3)c2C)C1=O ZINC000409103181 570699378 /nfs/dbraw/zinc/69/93/78/570699378.db2.gz XHSZVLRYWMYESR-CPNJWEJPSA-N 1 2 381.501 4.382 40 30 GIEBLO C=CCn1c2ccccc2[nH+]c1N1CCC(C(=O)Nc2ccccc2F)CC1 ZINC000012116466 212096851 /nfs/dbraw/zinc/09/68/51/212096851.db2.gz UCAGJYLMUUNVBA-UHFFFAOYSA-N 1 2 378.451 4.217 40 30 GIEBLO C=CCn1c2ccccc2[nH+]c1N1CCC(C(=O)Nc2ccccc2OC)CC1 ZINC000072347669 519268192 /nfs/dbraw/zinc/26/81/92/519268192.db2.gz IFQPRHDZYNJECL-UHFFFAOYSA-N 1 2 390.487 4.086 40 30 GIEBLO Clc1ccccc1C[NH+]1CCN(/N=C\c2ccc(Br)cc2)CC1 ZINC000019790563 526988003 /nfs/dbraw/zinc/98/80/03/526988003.db2.gz HPMTZLYMZFAYAE-BKUYFWCQSA-N 1 2 392.728 4.254 40 30 GIEBLO CC/N=C1\S/C(=C\c2cc(C)n(-c3ccc([NH+](C)C)cc3)c2C)C(=O)N1CC ZINC000059104547 528830063 /nfs/dbraw/zinc/83/00/63/528830063.db2.gz LAKIRMREQXDMFO-DJOYVXLESA-N 1 2 396.560 4.472 40 30 GIEBLO CC(=O)O[C@@H]1CC[C@@]2(C)[C@H](CC[C@H]3[C@@H]4CC/C(=[NH+]/CCO)[C@@]4(C)CC[C@@H]32)C1 ZINC000118929210 570368573 /nfs/dbraw/zinc/36/85/73/570368573.db2.gz QWEJYPZKJJWPEX-LKRAUPSSSA-N 1 2 375.553 4.394 40 30 GIEBLO CCCN1Cc2cc3c(C)nn(-c4ccccc4)c3nc2S/C1=[NH+]\CCOC ZINC000035316519 570469842 /nfs/dbraw/zinc/46/98/42/570469842.db2.gz MTNZZSHIMKIQDA-DQRAZIAOSA-N 1 2 395.532 4.049 40 30 GIEBLO Cc1ccc(/N=C2/c3ccccc3N(C[NH+]3CCCC3)C2=O)cc1Br ZINC000006659058 570486218 /nfs/dbraw/zinc/48/62/18/570486218.db2.gz ONKONDDKQPBBQE-QOCHGBHMSA-N 1 2 398.304 4.278 40 30 GIEBLO COc1cc(N2CCCCC2)c(OC)cc1/C=[NH+]/OCc1cccc([N+](=O)[O-])c1 ZINC000408592158 532953810 /nfs/dbraw/zinc/95/38/10/532953810.db2.gz LFYFLCMKDNOIPG-HYARGMPZSA-N 1 2 399.447 4.153 40 30 GIEBLO Clc1ccccc1C[NH+]1CCN(/N=C\c2ccccc2Br)CC1 ZINC000019790556 526987294 /nfs/dbraw/zinc/98/72/94/526987294.db2.gz FLTQNBFKEVWGHR-BKUYFWCQSA-N 1 2 392.728 4.254 40 30 GIEBLO N#Cc1ccnc(Nc2nc([C@@H]3CCCC[N@@H+]3Cc3ccccn3)cs2)c1 ZINC000585295230 570275248 /nfs/dbraw/zinc/27/52/48/570275248.db2.gz QVLZAHXLFNXJDC-SFHVURJKSA-N 1 2 376.489 4.276 40 30 GIEBLO N#Cc1ccnc(Nc2nc([C@@H]3CCCC[N@H+]3Cc3ccccn3)cs2)c1 ZINC000585295230 570275252 /nfs/dbraw/zinc/27/52/52/570275252.db2.gz QVLZAHXLFNXJDC-SFHVURJKSA-N 1 2 376.489 4.276 40 30 GIEBLO O=C(/N=C(/[NH+]=C(\c1ccccc1)N1CCOCC1)c1ccccc1)c1ccccc1 ZINC000104210705 570299433 /nfs/dbraw/zinc/29/94/33/570299433.db2.gz FJMXHQHBQGWAQX-FBQPMGKKSA-N 1 2 397.478 4.053 40 30 GIEBLO N#Cc1ccnc(Nc2nc([C@H]3CCCC[N@@H+]3Cc3ccncc3)cs2)c1 ZINC000585294921 570717802 /nfs/dbraw/zinc/71/78/02/570717802.db2.gz LPTSKIQEHKMTGN-GOSISDBHSA-N 1 2 376.489 4.276 40 30 GIEBLO N#Cc1ccnc(Nc2nc([C@H]3CCCC[N@H+]3Cc3ccncc3)cs2)c1 ZINC000585294921 570717803 /nfs/dbraw/zinc/71/78/03/570717803.db2.gz LPTSKIQEHKMTGN-GOSISDBHSA-N 1 2 376.489 4.276 40 30 GIEBLO