smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=C(C)C[NH+]1CCN(C(=O)[C@]23CCC[C@H]2N(C(=O)c2ccccc2F)CC=CC3)CC1 ZINC000072341455 518603135 /nfs/dbraw/zinc/60/31/35/518603135.db2.gz HZSBQQVZSLJBQK-RCZVLFRGSA-N 1 2 425.548 3.487 40 30 IGEBLO CCOC(=O)c1n[nH]cc1C[N@@H+]1CCCC[C@@H]1c1cc(Nc2ccc(C#N)nc2)nc(C)n1 ZINC000585293341 568633177 /nfs/dbraw/zinc/63/31/77/568633177.db2.gz FFDQZTNKMVGGLA-HXUWFJFHSA-N 1 2 446.515 3.422 40 30 IGEBLO CCOC(=O)c1n[nH]cc1C[N@H+]1CCCC[C@@H]1c1cc(Nc2ccc(C#N)nc2)nc(C)n1 ZINC000585293341 568633180 /nfs/dbraw/zinc/63/31/80/568633180.db2.gz FFDQZTNKMVGGLA-HXUWFJFHSA-N 1 2 446.515 3.422 40 30 IGEBLO N#Cc1ccc(NC[C@H]2CC[C@@]3(COCC[N@@H+](Cc4cc(O)cc(Cl)c4)C3)O2)nc1 ZINC000306134678 569286542 /nfs/dbraw/zinc/28/65/42/569286542.db2.gz NVFDRUFVUSJUJU-IFMALSPDSA-N 1 2 428.920 3.174 40 30 IGEBLO N#Cc1ccc(NC[C@H]2CC[C@@]3(COCC[N@H+](Cc4cc(O)cc(Cl)c4)C3)O2)nc1 ZINC000306134678 569286543 /nfs/dbraw/zinc/28/65/43/569286543.db2.gz NVFDRUFVUSJUJU-IFMALSPDSA-N 1 2 428.920 3.174 40 30 IGEBLO C=CCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N[C@H]2c1cc(OC)c(O)c([N+](=O)[O-])c1 ZINC000261364234 568922498 /nfs/dbraw/zinc/92/24/98/568922498.db2.gz KCOAIITWAGHLJR-GOSISDBHSA-O 1 2 440.461 3.010 40 30 IGEBLO COc1ccc([C@H]2C(C)=Nc3ccccc3NC2=NC(=O)CN2CC[NH+](C)CC2)cc1OC ZINC000023352608 557313642 /nfs/dbraw/zinc/31/36/42/557313642.db2.gz KLVXFOUOZQMEMI-XMMPIXPASA-N 1 2 449.555 3.178 40 30 IGEBLO C#CCOc1ccc([C@H]2N(C(=O)CC)c3ccccc3-c3c(=O)[nH]c(SC)n[n+]32)cc1 ZINC000261361609 569315465 /nfs/dbraw/zinc/31/54/65/569315465.db2.gz AFYOIUNEOHLBGA-QFIPXVFZSA-O 1 2 433.513 3.174 40 30 IGEBLO C=CCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N[C@@H]2c1cc(OC)c(O)c([N+](=O)[O-])c1 ZINC000261364235 569315748 /nfs/dbraw/zinc/31/57/48/569315748.db2.gz KCOAIITWAGHLJR-SFHVURJKSA-O 1 2 440.461 3.010 40 30 IGEBLO CCCCCCCCn1c(C[N@H+](C)Cc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C ZINC000001862016 555721643 /nfs/dbraw/zinc/72/16/43/555721643.db2.gz MYDVOTCXDUVTBO-UHFFFAOYSA-N 1 2 425.577 3.426 40 30 IGEBLO CCCCCCCCn1c(C[N@@H+](C)Cc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C ZINC000001862016 555721645 /nfs/dbraw/zinc/72/16/45/555721645.db2.gz MYDVOTCXDUVTBO-UHFFFAOYSA-N 1 2 425.577 3.426 40 30 IGEBLO C=CCOc1cccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CC[NH+](C)CC3)c2)c1 ZINC000216871317 568859695 /nfs/dbraw/zinc/85/96/95/568859695.db2.gz GYNGNKYVDGMWMP-UHFFFAOYSA-N 1 2 449.960 3.093 40 30 IGEBLO CC[NH+](CC)c1ccc(N2/C(=N\C(=O)c3ccccc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000101301208 557286327 /nfs/dbraw/zinc/28/63/27/557286327.db2.gz KKASJXGKJXIKCW-ANUZPMASSA-N 1 2 443.594 3.448 40 30 IGEBLO C=CCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@H]2c1ccc(N(C)C)cc1 ZINC000261361801 568922426 /nfs/dbraw/zinc/92/24/26/568922426.db2.gz AZKANMQTCYUMLF-JOCHJYFZSA-O 1 2 434.545 3.394 40 30 IGEBLO C=CCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@H]2c1cccc(OC(C)=O)c1 ZINC000261364752 568922458 /nfs/dbraw/zinc/92/24/58/568922458.db2.gz NMVCSINUAAAZKY-JOCHJYFZSA-O 1 2 449.512 3.254 40 30 IGEBLO C#CCOc1ccc([C@@H]2N(C(=O)CC)c3ccccc3-c3c(=O)[nH]c(SC)n[n+]32)cc1 ZINC000261361608 569315527 /nfs/dbraw/zinc/31/55/27/569315527.db2.gz AFYOIUNEOHLBGA-JOCHJYFZSA-O 1 2 433.513 3.174 40 30 IGEBLO C=CCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@H]2c1ccccc1OC(C)=O ZINC000261366047 569315961 /nfs/dbraw/zinc/31/59/61/569315961.db2.gz XCMGSEHYTFPJNE-JOCHJYFZSA-O 1 2 449.512 3.254 40 30 IGEBLO CC[NH+](CC)c1ccc(N2/C(=N\C(=O)c3ccccc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000101301196 557286052 /nfs/dbraw/zinc/28/60/52/557286052.db2.gz KKASJXGKJXIKCW-SBONIWPVSA-N 1 2 443.594 3.448 40 30 IGEBLO CCOc1ccccc1NC(=S)N=C(NCCc1c[nH]c[nH+]1)Nc1nc(C)cc(C)n1 ZINC000035494451 521551785 /nfs/dbraw/zinc/55/17/85/521551785.db2.gz GFTCWRQWPKGFIB-UHFFFAOYSA-N 1 2 438.561 3.212 40 30 IGEBLO CCOc1ccccc1NC(=S)N=C(NCCc1c[nH+]c[nH]1)Nc1nc(C)cc(C)n1 ZINC000035494451 521551797 /nfs/dbraw/zinc/55/17/97/521551797.db2.gz GFTCWRQWPKGFIB-UHFFFAOYSA-N 1 2 438.561 3.212 40 30 IGEBLO Cc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2cccc(O)c2)cc1 ZINC000013451988 526022574 /nfs/dbraw/zinc/02/25/74/526022574.db2.gz HNZKLFLMOJOHQN-QFIPXVFZSA-N 1 2 436.508 3.001 40 30 IGEBLO Cc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2cccc(O)c2)cc1 ZINC000013451983 526022786 /nfs/dbraw/zinc/02/27/86/526022786.db2.gz HNZKLFLMOJOHQN-JOCHJYFZSA-N 1 2 436.508 3.001 40 30 IGEBLO O=C1c2ccc(O)c(C[N@H+]3C[C@H]4C[C@H](Cn5c(=O)cccc54)C3)c2O/C1=C\c1cccnc1 ZINC000036589708 527122415 /nfs/dbraw/zinc/12/24/15/527122415.db2.gz OPHZVWIREZHWFL-DRGWQHHFSA-N 1 2 441.487 3.184 40 30 IGEBLO O=C1c2ccc(O)c(C[N@@H+]3C[C@H]4C[C@H](Cn5c(=O)cccc54)C3)c2O/C1=C\c1cccnc1 ZINC000036589708 527122418 /nfs/dbraw/zinc/12/24/18/527122418.db2.gz OPHZVWIREZHWFL-DRGWQHHFSA-N 1 2 441.487 3.184 40 30 IGEBLO C[NH+](C)c1ccc(NC=C2C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc1 ZINC000408534847 555755304 /nfs/dbraw/zinc/75/53/04/555755304.db2.gz MQUKFLLSKDVQBH-INIZCTEOSA-N 1 2 429.274 3.117 40 30 IGEBLO N#Cc1ccc(NC[C@@H]2CC[C@]3(COCC[N@@H+](Cc4cc(O)cc(Cl)c4)C3)O2)nc1 ZINC000306134681 569286731 /nfs/dbraw/zinc/28/67/31/569286731.db2.gz NVFDRUFVUSJUJU-UNMCSNQZSA-N 1 2 428.920 3.174 40 30 IGEBLO N#Cc1ccc(NC[C@@H]2CC[C@]3(COCC[N@H+](Cc4cc(O)cc(Cl)c4)C3)O2)nc1 ZINC000306134681 569286732 /nfs/dbraw/zinc/28/67/32/569286732.db2.gz NVFDRUFVUSJUJU-UNMCSNQZSA-N 1 2 428.920 3.174 40 30 IGEBLO C[NH+](C)c1ccc(NC=C2C(=O)NC(=S)N(c3ccc(Br)cc3)C2=O)cc1 ZINC000408742183 556215615 /nfs/dbraw/zinc/21/56/15/556215615.db2.gz PZWFRXIHDXAHPP-BTZNOAQDSA-N 1 2 445.342 3.282 40 30 IGEBLO Cc1cc(C)nc(NC(=NCCc2c[nH+]c[nH]2)NC(O)=CSc2ccc(Cl)cc2)n1 ZINC000014729879 556436375 /nfs/dbraw/zinc/43/63/75/556436375.db2.gz CRJOKWFXIHILRX-UHFFFAOYSA-N 1 2 443.964 3.389 40 30 IGEBLO C=CCSC1=NC(=O)C2=c3ccccc3=N[C@H](c3ccc([NH+](CCC)CCC)cc3)N2N1 ZINC000588225585 557152378 /nfs/dbraw/zinc/15/23/78/557152378.db2.gz AGIDYQYLDRHPOY-QHCPKHFHSA-N 1 2 447.608 3.375 40 30 IGEBLO C[NH+](C)c1ccc(N2/C(=N\C(=O)CCC3CCCC3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000101300016 557286029 /nfs/dbraw/zinc/28/60/29/557286029.db2.gz LXPASGDRIXDLRW-QZDOXPCSSA-N 1 2 435.615 3.324 40 30 IGEBLO C=CCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@@H]2c1ccc2c(c1)OCO2 ZINC000261361860 569315617 /nfs/dbraw/zinc/31/56/17/569315617.db2.gz BIMTUKRWNNFPAH-NRFANRHFSA-O 1 2 435.485 3.057 40 30 IGEBLO CC[NH+](CC)c1ccc(N2/C(=N\C(=O)c3ccccc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000101301198 557286095 /nfs/dbraw/zinc/28/60/95/557286095.db2.gz KKASJXGKJXIKCW-SFEJASTKSA-N 1 2 443.594 3.448 40 30 IGEBLO C=CCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@H]2c1ccc([N+](=O)[O-])cc1 ZINC000261365650 569315997 /nfs/dbraw/zinc/31/59/97/569315997.db2.gz UKMKEAGDXCLNKC-HXUWFJFHSA-O 1 2 436.473 3.236 40 30 IGEBLO C=CCOc1c(Cl)cc([C@H]2C([N+](=O)[O-])[C@@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)cc1OC ZINC000408572305 555915663 /nfs/dbraw/zinc/91/56/63/555915663.db2.gz QVMPVBZAMQQGHK-QJVOSDODSA-N 1 2 443.887 3.482 40 30 IGEBLO C=CCN(c1ccc(C(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)cc1)S(C)(=O)=O ZINC000408629938 556000482 /nfs/dbraw/zinc/00/04/82/556000482.db2.gz KTCQVSNQHSBLNM-JXMROGBWSA-N 1 2 439.581 3.110 40 30 IGEBLO C[NH+](C)c1ccc(N2/C(=N\C(=O)CCC3CCCC3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000101300008 557286074 /nfs/dbraw/zinc/28/60/74/557286074.db2.gz LXPASGDRIXDLRW-NJOYMBDGSA-N 1 2 435.615 3.324 40 30 IGEBLO C=CCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@H]2c1ccc2c(c1)OCO2 ZINC000261361862 568922515 /nfs/dbraw/zinc/92/25/15/568922515.db2.gz BIMTUKRWNNFPAH-OAQYLSRUSA-O 1 2 435.485 3.057 40 30 IGEBLO C=CCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N[C@H]2c1cc(OC)c(O)c(OC)c1 ZINC000261361678 568922517 /nfs/dbraw/zinc/92/25/17/568922517.db2.gz BGEZSYGUSUMRLQ-LJQANCHMSA-O 1 2 425.490 3.110 40 30 IGEBLO C[NH+](C)c1ccc(N2/C(=N\C(=O)CCC3CCCC3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000101300014 557286084 /nfs/dbraw/zinc/28/60/84/557286084.db2.gz LXPASGDRIXDLRW-QSDHIIRHSA-N 1 2 435.615 3.324 40 30 IGEBLO COCCN1CCCC[C@H](C2CC[NH+](CC(=O)Nc3nnc(C(C)C)s3)CC2)C1=O ZINC000019744099 556889682 /nfs/dbraw/zinc/88/96/82/556889682.db2.gz GGHQZJSATIOSDU-QGZVFWFLSA-N 1 2 437.610 3.237 40 30 IGEBLO CCOC(=O)c1n[nH]cc1C[NH+]1CCC(c2csc(Nc3cc(C#N)ccn3)n2)CC1 ZINC000585294842 557269295 /nfs/dbraw/zinc/26/92/95/557269295.db2.gz KRWSVRQWXCBPFO-UHFFFAOYSA-N 1 2 437.529 3.433 40 30 IGEBLO C=CCOc1ccc(NC(=O)c2cc(S(=O)(=O)N3CC[NH+](C)CC3)ccc2Cl)cc1 ZINC000216878696 568858894 /nfs/dbraw/zinc/85/88/94/568858894.db2.gz SQDKXTXCWUGXBR-UHFFFAOYSA-N 1 2 449.960 3.093 40 30 IGEBLO COc1cc(/C=N\N2CC[NH+](Cc3ccccc3Cl)CC2)cc(OC)c1OC(C)=O ZINC000030713861 569446823 /nfs/dbraw/zinc/44/68/23/569446823.db2.gz WWLODXODGMPGBX-OYKKKHCWSA-N 1 2 431.920 3.434 40 30 IGEBLO N#Cc1cccc(Nc2cc(-c3cccc(OC(F)(F)F)c3)[nH+]c(NCCCO)n2)c1 ZINC000329010757 526714439 /nfs/dbraw/zinc/71/44/39/526714439.db2.gz MBIVUTKRCFAREK-UHFFFAOYSA-N 1 2 429.402 3.296 40 30 IGEBLO C=CCN(Cc1ccc(C(=O)NCCCn2cc[nH+]c2)cc1)S(=O)(=O)c1ccccc1 ZINC000224474237 556629287 /nfs/dbraw/zinc/62/92/87/556629287.db2.gz JJMLYBNSQYKYLS-UHFFFAOYSA-N 1 2 438.553 3.080 40 30 IGEBLO COCCN1CCCC[C@@H](C2CC[NH+](CC(=O)Nc3nnc(C(C)C)s3)CC2)C1=O ZINC000019744097 556889608 /nfs/dbraw/zinc/88/96/08/556889608.db2.gz GGHQZJSATIOSDU-KRWDZBQOSA-N 1 2 437.610 3.237 40 30 IGEBLO COc1ccc([C@@H]2C(C)=Nc3ccccc3NC2=NC(=O)CN2CC[NH+](C)CC2)cc1OC ZINC000023352606 557313712 /nfs/dbraw/zinc/31/37/12/557313712.db2.gz KLVXFOUOZQMEMI-DEOSSOPVSA-N 1 2 449.555 3.178 40 30 IGEBLO C=CCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@@H]2c1cccc(OC(C)=O)c1 ZINC000261364753 569315813 /nfs/dbraw/zinc/31/58/13/569315813.db2.gz NMVCSINUAAAZKY-QFIPXVFZSA-O 1 2 449.512 3.254 40 30 IGEBLO C=CCOc1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CC[NH+](C)CC3)c2)cc1 ZINC000216871250 568858930 /nfs/dbraw/zinc/85/89/30/568858930.db2.gz UXGWINIFGYQAIS-UHFFFAOYSA-N 1 2 449.960 3.093 40 30 IGEBLO C=CCOc1c(Cl)cc([C@H]2C([N+](=O)[O-])[C@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)cc1OC ZINC000408572217 555915683 /nfs/dbraw/zinc/91/56/83/555915683.db2.gz QVMPVBZAMQQGHK-ITVLPCRDSA-N 1 2 443.887 3.482 40 30 IGEBLO C[NH+](C)c1ccc(NC=C2C(=O)NC(=S)N(c3ccc(Br)cc3)C2=O)cc1 ZINC000408742186 556215704 /nfs/dbraw/zinc/21/57/04/556215704.db2.gz PZWFRXIHDXAHPP-XYHOIZSOSA-N 1 2 445.342 3.282 40 30 IGEBLO CCNC(=S)[NH+]=C(NCCc1c[nH]c2ccc(OC)cc12)Nc1nc(C)cc(C)n1 ZINC000014729813 557452456 /nfs/dbraw/zinc/45/24/56/557452456.db2.gz GYDDFEXXJIHDNZ-UHFFFAOYSA-N 1 2 425.562 3.078 40 30 IGEBLO N#Cc1ccc(NC[C@H]2CC[C@]3(COCC[N@@H+](Cc4cc(O)cc(Cl)c4)C3)O2)nc1 ZINC000306134679 569286459 /nfs/dbraw/zinc/28/64/59/569286459.db2.gz NVFDRUFVUSJUJU-IRLDBZIGSA-N 1 2 428.920 3.174 40 30 IGEBLO N#Cc1ccc(NC[C@H]2CC[C@]3(COCC[N@H+](Cc4cc(O)cc(Cl)c4)C3)O2)nc1 ZINC000306134679 569286461 /nfs/dbraw/zinc/28/64/61/569286461.db2.gz NVFDRUFVUSJUJU-IRLDBZIGSA-N 1 2 428.920 3.174 40 30 IGEBLO CCOC(=O)c1n[nH]cc1C[N@@H+]1CCCC[C@H]1c1cc(Nc2ccc(C#N)nc2)nc(C)n1 ZINC000585293338 568632996 /nfs/dbraw/zinc/63/29/96/568632996.db2.gz FFDQZTNKMVGGLA-FQEVSTJZSA-N 1 2 446.515 3.422 40 30 IGEBLO CCOC(=O)c1n[nH]cc1C[N@H+]1CCCC[C@H]1c1cc(Nc2ccc(C#N)nc2)nc(C)n1 ZINC000585293338 568632999 /nfs/dbraw/zinc/63/29/99/568632999.db2.gz FFDQZTNKMVGGLA-FQEVSTJZSA-N 1 2 446.515 3.422 40 30 IGEBLO CCOC(=O)c1n[nH]cc1C[NH+]1CCC(c2cc(Nc3ccc(C#N)nc3)nc(C)n2)CC1 ZINC000585295234 568633067 /nfs/dbraw/zinc/63/30/67/568633067.db2.gz RCEXWUMQNNDEIN-UHFFFAOYSA-N 1 2 446.515 3.075 40 30 IGEBLO C=CCOc1c(Cl)cc([C@H]2C([N+](=O)[O-])[C@@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)cc1OC ZINC000408572218 555915666 /nfs/dbraw/zinc/91/56/66/555915666.db2.gz QVMPVBZAMQQGHK-JYRDAUFZSA-N 1 2 443.887 3.482 40 30 IGEBLO CC[NH+](CC)c1ccc(N2/C(=N\C(=O)c3ccccc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000101301203 557286043 /nfs/dbraw/zinc/28/60/43/557286043.db2.gz KKASJXGKJXIKCW-LPDJZZSPSA-N 1 2 443.594 3.448 40 30 IGEBLO C=CCOc1cccc(NC(=O)c2cc(S(=O)(=O)N3CC[NH+](C)CC3)ccc2Cl)c1 ZINC000216878761 568859374 /nfs/dbraw/zinc/85/93/74/568859374.db2.gz UVGMDKDUPMHSFJ-UHFFFAOYSA-N 1 2 449.960 3.093 40 30 IGEBLO N#Cc1ccc(NC[C@@H]2CC[C@@]3(COCC[N@@H+](Cc4cc(O)cc(Cl)c4)C3)O2)nc1 ZINC000306134680 569286546 /nfs/dbraw/zinc/28/65/46/569286546.db2.gz NVFDRUFVUSJUJU-RBBKRZOGSA-N 1 2 428.920 3.174 40 30 IGEBLO N#Cc1ccc(NC[C@@H]2CC[C@@]3(COCC[N@H+](Cc4cc(O)cc(Cl)c4)C3)O2)nc1 ZINC000306134680 569286547 /nfs/dbraw/zinc/28/65/47/569286547.db2.gz NVFDRUFVUSJUJU-RBBKRZOGSA-N 1 2 428.920 3.174 40 30 IGEBLO C=CCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@@H]2c1ccc(N(C)C)cc1 ZINC000261361802 569315623 /nfs/dbraw/zinc/31/56/23/569315623.db2.gz AZKANMQTCYUMLF-QFIPXVFZSA-O 1 2 434.545 3.394 40 30 IGEBLO C=CCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@@H]2c1ccc([N+](=O)[O-])cc1 ZINC000261365649 569315872 /nfs/dbraw/zinc/31/58/72/569315872.db2.gz UKMKEAGDXCLNKC-FQEVSTJZSA-O 1 2 436.473 3.236 40 30 IGEBLO C=CCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@@H]2c1ccccc1OC(C)=O ZINC000261366048 569315987 /nfs/dbraw/zinc/31/59/87/569315987.db2.gz XCMGSEHYTFPJNE-QFIPXVFZSA-O 1 2 449.512 3.254 40 30 IGEBLO C[NH+](C)c1ccc(N2/C(=N\C(=O)CCC3CCCC3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000101300012 557286077 /nfs/dbraw/zinc/28/60/77/557286077.db2.gz LXPASGDRIXDLRW-YTCPRFGJSA-N 1 2 435.615 3.324 40 30 IGEBLO C=CCSC1=NC(=O)C2=c3ccccc3=N[C@@H](c3ccc([NH+](CCC)CCC)cc3)N2N1 ZINC000588225584 557152394 /nfs/dbraw/zinc/15/23/94/557152394.db2.gz AGIDYQYLDRHPOY-HSZRJFAPSA-N 1 2 447.608 3.375 40 30 IGEBLO Cc1nc(Nc2ccc(C#N)nc2)cc([C@H]2CCCC[N@H+]2Cc2cnc(N(C)C)nc2)n1 ZINC000585293504 557231843 /nfs/dbraw/zinc/23/18/43/557231843.db2.gz IHICFMXQSIKICJ-OAQYLSRUSA-N 1 2 429.532 3.379 40 30 IGEBLO Cc1nc(Nc2ccc(C#N)nc2)cc([C@H]2CCCC[N@@H+]2Cc2cnc(N(C)C)nc2)n1 ZINC000585293504 557231847 /nfs/dbraw/zinc/23/18/47/557231847.db2.gz IHICFMXQSIKICJ-OAQYLSRUSA-N 1 2 429.532 3.379 40 30 IGEBLO Cc1nc(Nc2ccc(C#N)nc2)cc([C@@H]2CCCC[N@H+]2Cc2cnc(N(C)C)nc2)n1 ZINC000585293501 557231880 /nfs/dbraw/zinc/23/18/80/557231880.db2.gz IHICFMXQSIKICJ-NRFANRHFSA-N 1 2 429.532 3.379 40 30 IGEBLO Cc1nc(Nc2ccc(C#N)nc2)cc([C@@H]2CCCC[N@@H+]2Cc2cnc(N(C)C)nc2)n1 ZINC000585293501 557231885 /nfs/dbraw/zinc/23/18/85/557231885.db2.gz IHICFMXQSIKICJ-NRFANRHFSA-N 1 2 429.532 3.379 40 30 IGEBLO COC(=O)[C@@H]1Cc2[nH+]cn(Cc3ccc(Cl)cc3)c2CN1C(=O)c1ccc(C#N)cc1 ZINC000015676464 560095668 /nfs/dbraw/zinc/09/56/68/560095668.db2.gz XAPJDYWPORSZTM-FQEVSTJZSA-N 1 2 434.883 3.197 40 30 biogenic,in-vitro IGEBLO C[NH+](C)c1ccc(NC=C2C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc1 ZINC000408534849 555755268 /nfs/dbraw/zinc/75/52/68/555755268.db2.gz MQUKFLLSKDVQBH-MRXNPFEDSA-N 1 2 429.274 3.117 40 30 IGEBLO C=CCOc1c(Cl)cc([C@H]2C([N+](=O)[O-])[C@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)cc1OC ZINC000408572215 555915649 /nfs/dbraw/zinc/91/56/49/555915649.db2.gz QVMPVBZAMQQGHK-BPAHWYKVSA-N 1 2 443.887 3.482 40 30 IGEBLO C=CCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N[C@@H]2c1cc(OC)c(O)c(OC)c1 ZINC000261361676 569315658 /nfs/dbraw/zinc/31/56/58/569315658.db2.gz BGEZSYGUSUMRLQ-IBGZPJMESA-O 1 2 425.490 3.110 40 30 IGEBLO