smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC[NH+](CC)CCCn1c(-c2ccc(C)cc2)cn2c3ccccc3[nH+]c21 ZINC000001296758 210341287 /nfs/dbraw/zinc/34/12/87/210341287.db2.gz JYLGNMMJGZFICR-UHFFFAOYSA-N 2 2 360.505 4.996 50 0 FJAALP C[C@@H](c1ccccc1)[N@@H+]1CC[C@H]([NH2+]CCCc2nc3ccccc3s2)C1 ZINC000097013854 222150551 /nfs/dbraw/zinc/15/05/51/222150551.db2.gz URMDPOGBOZJLMH-HKUYNNGSSA-N 2 2 365.546 4.654 50 0 FJAALP C[C@@H](c1ccccc1)[N@H+]1CC[C@H]([NH2+]CCCc2nc3ccccc3s2)C1 ZINC000097013854 222150552 /nfs/dbraw/zinc/15/05/52/222150552.db2.gz URMDPOGBOZJLMH-HKUYNNGSSA-N 2 2 365.546 4.654 50 0 FJAALP FC(F)(F)c1ccc(C[N@@H+]2CCC[C@H](c3[nH+]ccn3CC3CC3)C2)cc1 ZINC000082125876 527682039 /nfs/dbraw/zinc/68/20/39/527682039.db2.gz VVYFYMXJMNSKDH-KRWDZBQOSA-N 2 2 363.427 4.692 50 0 FJAALP FC(F)(F)c1ccc(C[N@H+]2CCC[C@H](c3[nH+]ccn3CC3CC3)C2)cc1 ZINC000082125876 527682041 /nfs/dbraw/zinc/68/20/41/527682041.db2.gz VVYFYMXJMNSKDH-KRWDZBQOSA-N 2 2 363.427 4.692 50 0 FJAALP CC(C)(C)[NH2+]CCn1c(-c2ccc(Cl)cc2)cn2c3ccccc3[nH+]c21 ZINC000004859443 570611200 /nfs/dbraw/zinc/61/12/00/570611200.db2.gz DNBDAAVJXJHADK-UHFFFAOYSA-N 2 2 366.896 4.998 50 0 FJAALP Clc1ccccc1CNc1[nH+]c2ccccc2n1CC[NH+]1CCCCC1 ZINC000006438500 570647067 /nfs/dbraw/zinc/64/70/67/570647067.db2.gz QWMNBTSUELGXRA-UHFFFAOYSA-N 2 2 368.912 4.788 50 0 FJAALP C[NH+](C)CCC[NH2+]Cc1cc(Cl)ccc1OCc1ccccc1Cl ZINC000008373848 204328977 /nfs/dbraw/zinc/32/89/77/204328977.db2.gz ZSQAZMRTVKEDOB-UHFFFAOYSA-N 2 2 367.320 4.614 50 0 FJAALP Cc1ccccc1COc1ccc(Cl)cc1C[NH2+]CCCn1cc[nH+]c1 ZINC000040719829 205076620 /nfs/dbraw/zinc/07/66/20/205076620.db2.gz HJGGPHAIMJTBND-UHFFFAOYSA-N 2 2 369.896 4.604 50 0 FJAALP CSc1ccc2c(C)cc(N3CCC[C@@H](Cn4cc[nH+]c4C)C3)[nH+]c2c1 ZINC000077285644 132178911 /nfs/dbraw/zinc/17/89/11/132178911.db2.gz MOPCQMJGQDHYNM-KRWDZBQOSA-N 2 2 366.534 4.687 50 0 FJAALP Cc1cc(N2CCC[C@H](c3[nH+]ccn3C(C)C)C2)[nH+]c2cc(F)ccc12 ZINC000095361877 132207815 /nfs/dbraw/zinc/20/78/15/132207815.db2.gz HEWJHLODLTWUCU-INIZCTEOSA-N 2 2 352.457 4.844 50 0 FJAALP CC[NH+]1CCN(c2cc(-c3ccc(F)cc3)c3c([nH+]2)CCCCCC3)CC1 ZINC000000597434 521696736 /nfs/dbraw/zinc/69/67/36/521696736.db2.gz XVGOZDAJGBALKS-UHFFFAOYSA-N 2 2 367.512 4.689 50 0 world FJAALP CC[N@@H+]1CCC[C@@H]1C[NH2+]Cc1cn(Cc2ccccc2C)c2ccccc12 ZINC000248162244 571128242 /nfs/dbraw/zinc/12/82/42/571128242.db2.gz PMHZGLPRVJLXRI-JOCHJYFZSA-N 2 2 361.533 4.572 50 0 FJAALP CC[N@H+]1CCC[C@@H]1C[NH2+]Cc1cn(Cc2ccccc2C)c2ccccc12 ZINC000248162244 571128245 /nfs/dbraw/zinc/12/82/45/571128245.db2.gz PMHZGLPRVJLXRI-JOCHJYFZSA-N 2 2 361.533 4.572 50 0 FJAALP CC[N@@H+]1CCC[C@H]1C[NH2+]Cc1cn(Cc2ccccc2C)c2ccccc12 ZINC000248162248 571128376 /nfs/dbraw/zinc/12/83/76/571128376.db2.gz PMHZGLPRVJLXRI-QFIPXVFZSA-N 2 2 361.533 4.572 50 0 FJAALP CC[N@H+]1CCC[C@H]1C[NH2+]Cc1cn(Cc2ccccc2C)c2ccccc12 ZINC000248162248 571128380 /nfs/dbraw/zinc/12/83/80/571128380.db2.gz PMHZGLPRVJLXRI-QFIPXVFZSA-N 2 2 361.533 4.572 50 0 FJAALP C[NH+](C)CC[NH2+]CC[C@@](C)(c1cccs1)c1cccc(C(F)(F)F)c1 ZINC000096693164 571146056 /nfs/dbraw/zinc/14/60/56/571146056.db2.gz DIQQAAZOAHNOAD-GOSISDBHSA-N 2 2 370.484 4.614 50 0 FJAALP C[C@@H]([NH2+]C1(C[NH2+]Cc2cnc(C3CC3)s2)CCCC1)c1ccccc1 ZINC000097015939 571201744 /nfs/dbraw/zinc/20/17/44/571201744.db2.gz DVRNCKAHCAFCGG-MRXNPFEDSA-N 2 2 355.551 4.774 50 0 FJAALP C[C@H](c1ccccc1)[N@@H+]1CC[C@H]([NH2+]CCCc2nc3ccccc3s2)C1 ZINC000097013860 571336625 /nfs/dbraw/zinc/33/66/25/571336625.db2.gz URMDPOGBOZJLMH-MJGOQNOKSA-N 2 2 365.546 4.654 50 0 FJAALP C[C@H](c1ccccc1)[N@H+]1CC[C@H]([NH2+]CCCc2nc3ccccc3s2)C1 ZINC000097013860 571336626 /nfs/dbraw/zinc/33/66/26/571336626.db2.gz URMDPOGBOZJLMH-MJGOQNOKSA-N 2 2 365.546 4.654 50 0 FJAALP C[C@H]([NH2+]Cc1csc(Br)c1)c1ccc(-n2cc[nH+]c2)cc1 ZINC000030544933 571064390 /nfs/dbraw/zinc/06/43/90/571064390.db2.gz UFAJMTAAIKFVBG-LBPRGKRZSA-N 2 2 362.296 4.547 50 0 FJAALP Cc1cccc(COc2ccc(Cl)cc2C[NH2+]CCCn2cc[nH+]c2)c1 ZINC000040719826 571092394 /nfs/dbraw/zinc/09/23/94/571092394.db2.gz PWLQHNLGTXNLOB-UHFFFAOYSA-N 2 2 369.896 4.604 50 0 FJAALP Cc1cccc(-c2nnc([C@H](C)[NH2+][C@H](C)c3ccc(-n4cc[nH+]c4)cc3)o2)c1 ZINC000012530967 571174854 /nfs/dbraw/zinc/17/48/54/571174854.db2.gz LGLRACBARNKYLL-SJORKVTESA-N 2 2 373.460 4.643 50 0 FJAALP Cc1cccc(-c2nnc([C@H](C)[NH2+][C@@H](C)c3ccc(-n4cc[nH+]c4)cc3)o2)c1 ZINC000012530968 571174916 /nfs/dbraw/zinc/17/49/16/571174916.db2.gz LGLRACBARNKYLL-IRXDYDNUSA-N 2 2 373.460 4.643 50 0 FJAALP Cn1cc[nH+]c1C[C@H]1CCC[N@H+](Cc2cc(C(F)(F)F)ccc2Cl)C1 ZINC000170593517 571266269 /nfs/dbraw/zinc/26/62/69/571266269.db2.gz HFKFZNGILSQMNK-CYBMUJFWSA-N 2 2 371.834 4.547 50 0 FJAALP Cn1cc[nH+]c1C[C@H]1CCC[N@@H+](Cc2cc(C(F)(F)F)ccc2Cl)C1 ZINC000170593517 571266271 /nfs/dbraw/zinc/26/62/71/571266271.db2.gz HFKFZNGILSQMNK-CYBMUJFWSA-N 2 2 371.834 4.547 50 0 FJAALP Clc1cc(Cl)cc(-c2ccc(C[NH2+]CCCn3cc[nH+]c3)o2)c1 ZINC000010314104 204393951 /nfs/dbraw/zinc/39/39/51/204393951.db2.gz YRAVUASEOBGZMG-UHFFFAOYSA-N 2 2 350.249 4.630 50 0 FJAALP CSc1ccc(-c2[nH+]ccn2C2CC[NH+](Cc3ccncc3)CC2)cc1 ZINC000071499206 221350529 /nfs/dbraw/zinc/35/05/29/221350529.db2.gz FWODKLLEKSXYJC-UHFFFAOYSA-N 2 2 364.518 4.504 50 0 FJAALP CC[NH+](CC)CCn1c2ccccc2[nH+]c1NCc1ccc(Cl)cc1 ZINC000001272821 570496842 /nfs/dbraw/zinc/49/68/42/570496842.db2.gz BCWWHRHDKDVRSE-UHFFFAOYSA-N 2 2 356.901 4.644 50 0 FJAALP C[NH+](C)CCC[NH2+]Cc1cc(Cl)ccc1OCc1ccc(Cl)cc1 ZINC000008373841 570680756 /nfs/dbraw/zinc/68/07/56/570680756.db2.gz QBXKFQCQBJJUAY-UHFFFAOYSA-N 2 2 367.320 4.614 50 0 FJAALP Clc1ccc([C@H]([NH2+]Cc2ccc(Cn3cc[nH+]c3)cc2)C2CC2)cc1 ZINC000180011526 570688302 /nfs/dbraw/zinc/68/83/02/570688302.db2.gz KAOGYOMIMIKTEE-OAQYLSRUSA-N 2 2 351.881 4.826 50 0 FJAALP Clc1ccc(-c2ccc(C[NH2+]CCCn3cc[nH+]c3)o2)c(Cl)c1 ZINC000010314108 570699881 /nfs/dbraw/zinc/69/98/81/570699881.db2.gz DPEXLFCTSVKPOZ-UHFFFAOYSA-N 2 2 350.249 4.630 50 0 FJAALP Cc1ccc(COc2ccc(Cl)cc2C[NH2+]CCCn2cc[nH+]c2)cc1 ZINC000010314129 204394928 /nfs/dbraw/zinc/39/49/28/204394928.db2.gz GMIKFDJJDYTHBM-UHFFFAOYSA-N 2 2 369.896 4.604 50 0 FJAALP c1cn(CCC[NH2+]Cc2c(OCc3ccccc3)ccc3ccccc32)c[nH+]1 ZINC000010313999 204394977 /nfs/dbraw/zinc/39/49/77/204394977.db2.gz HOACEYYADSVHGQ-UHFFFAOYSA-N 2 2 371.484 4.795 50 0 FJAALP CCOc1ccccc1C[NH+]1CCC([N@H+](CC)Cc2ccccc2)CC1 ZINC000054991965 205205298 /nfs/dbraw/zinc/20/52/98/205205298.db2.gz AGAKMHWWZTWIEW-UHFFFAOYSA-N 2 2 352.522 4.572 50 0 FJAALP CCOc1ccccc1C[NH+]1CCC([N@@H+](CC)Cc2ccccc2)CC1 ZINC000054991965 205205302 /nfs/dbraw/zinc/20/53/02/205205302.db2.gz AGAKMHWWZTWIEW-UHFFFAOYSA-N 2 2 352.522 4.572 50 0 FJAALP CCc1cccc2c(C[NH2+]C[C@@H](c3cccs3)[NH+]3CCCC3)c[nH]c21 ZINC000022753884 211363560 /nfs/dbraw/zinc/36/35/60/211363560.db2.gz HESDKZQYBYCBHJ-IBGZPJMESA-N 2 2 353.535 4.719 50 0 FJAALP Clc1ccc2[nH+]ccc(N3CCC[C@@H](c4[nH+]ccn4CC4CC4)C3)c2c1 ZINC000095513056 132213219 /nfs/dbraw/zinc/21/32/19/132213219.db2.gz AMDKBKDSUZZXJT-MRXNPFEDSA-N 2 2 366.896 4.879 50 0 FJAALP CC(C)CC[C@H]([NH2+][C@@H]1CC[N@H+](Cc2ccccn2)C[C@@H]1C)c1ccoc1 ZINC000225633315 571051055 /nfs/dbraw/zinc/05/10/55/571051055.db2.gz RFIHHSWCFBYHHU-BWAGFHJFSA-N 2 2 355.526 4.652 50 0 FJAALP CC(C)CC[C@H]([NH2+][C@@H]1CC[N@@H+](Cc2ccccn2)C[C@@H]1C)c1ccoc1 ZINC000225633315 571051059 /nfs/dbraw/zinc/05/10/59/571051059.db2.gz RFIHHSWCFBYHHU-BWAGFHJFSA-N 2 2 355.526 4.652 50 0 FJAALP Clc1ccc(Cl)c(-c2ccc(C[NH2+]CCCn3cc[nH+]c3)o2)c1 ZINC000035268961 571075724 /nfs/dbraw/zinc/07/57/24/571075724.db2.gz SQLGHUMRXAXZHO-UHFFFAOYSA-N 2 2 350.249 4.630 50 0 FJAALP c1sc(C[N@@H+]2CCc3[nH]c4ccccc4c3C2)cc1C[NH+]1CCCCC1 ZINC000670438263 571347796 /nfs/dbraw/zinc/34/77/96/571347796.db2.gz YXNXSULFPPFLRH-UHFFFAOYSA-N 2 2 365.546 4.774 50 0 FJAALP c1sc(C[N@H+]2CCc3[nH]c4ccccc4c3C2)cc1C[NH+]1CCCCC1 ZINC000670438263 571347797 /nfs/dbraw/zinc/34/77/97/571347797.db2.gz YXNXSULFPPFLRH-UHFFFAOYSA-N 2 2 365.546 4.774 50 0 FJAALP CCc1ccc(CNc2[nH+]c3ccccc3n2CC[NH+](CC)CC)cc1 ZINC000005112205 204192946 /nfs/dbraw/zinc/19/29/46/204192946.db2.gz MTGORCAQNCZKDZ-UHFFFAOYSA-N 2 2 350.510 4.553 50 0 FJAALP C[N@H+](Cc1ccc(C[NH+]2CCCC2)s1)Cc1nc2cc(Cl)ccc2[nH]1 ZINC000215325986 206345079 /nfs/dbraw/zinc/34/50/79/206345079.db2.gz CVUOZAKGVFDUJJ-UHFFFAOYSA-N 2 2 374.941 4.506 50 0 FJAALP C[N@@H+](Cc1ccc(C[NH+]2CCCC2)s1)Cc1nc2cc(Cl)ccc2[nH]1 ZINC000215325986 206345084 /nfs/dbraw/zinc/34/50/84/206345084.db2.gz CVUOZAKGVFDUJJ-UHFFFAOYSA-N 2 2 374.941 4.506 50 0 FJAALP C[C@H]([NH2+]C1(C[NH2+]Cc2cnc(C3CC3)s2)CCCC1)c1ccccc1 ZINC000097015936 222151143 /nfs/dbraw/zinc/15/11/43/222151143.db2.gz DVRNCKAHCAFCGG-INIZCTEOSA-N 2 2 355.551 4.774 50 0 FJAALP Fc1ccc(-c2ccc(C[NH2+]C3CC[NH+](Cc4ccccc4)CC3)o2)cc1 ZINC000020477332 526314067 /nfs/dbraw/zinc/31/40/67/526314067.db2.gz FZKIFTYFXDFFDN-UHFFFAOYSA-N 2 2 364.464 4.840 50 0 FJAALP CCn1cc[nH+]c1[C@@H]1CCCN(c2cc(C)c3cc(SC)ccc3[nH+]2)C1 ZINC000091620244 536119101 /nfs/dbraw/zinc/11/91/01/536119101.db2.gz WILMWOHAZLLVSJ-MRXNPFEDSA-N 2 2 366.534 4.866 50 0 FJAALP FC(F)(F)c1ccc(C[N@@H+]2CCC[C@@H](c3[nH+]ccn3CC3CC3)C2)cc1 ZINC000082125878 527681366 /nfs/dbraw/zinc/68/13/66/527681366.db2.gz VVYFYMXJMNSKDH-QGZVFWFLSA-N 2 2 363.427 4.692 50 0 FJAALP FC(F)(F)c1ccc(C[N@H+]2CCC[C@@H](c3[nH+]ccn3CC3CC3)C2)cc1 ZINC000082125878 527681369 /nfs/dbraw/zinc/68/13/69/527681369.db2.gz VVYFYMXJMNSKDH-QGZVFWFLSA-N 2 2 363.427 4.692 50 0 FJAALP Cc1ccc(-c2cn3c4ccccc4n(CC[NH+]4CCCCC4)c3[nH+]2)cc1 ZINC000001302607 570497116 /nfs/dbraw/zinc/49/71/16/570497116.db2.gz ZKAXNKFSYZDFGG-UHFFFAOYSA-N 2 2 358.489 4.750 50 0 FJAALP CC[N@@H+](Cc1ccc(C)o1)C[C@H]1CCC[NH+](CCc2cccc(F)c2)C1 ZINC000011719327 570706409 /nfs/dbraw/zinc/70/64/09/570706409.db2.gz HVUNNAAGILCBDO-HXUWFJFHSA-N 2 2 358.501 4.504 50 0 FJAALP CC[N@H+](Cc1ccc(C)o1)C[C@H]1CCC[NH+](CCc2cccc(F)c2)C1 ZINC000011719327 570706411 /nfs/dbraw/zinc/70/64/11/570706411.db2.gz HVUNNAAGILCBDO-HXUWFJFHSA-N 2 2 358.501 4.504 50 0 FJAALP CC[NH+](Cc1ccc(C)o1)C[C@H]1CCC[N@H+](CCc2cccc(F)c2)C1 ZINC000011719327 570706413 /nfs/dbraw/zinc/70/64/13/570706413.db2.gz HVUNNAAGILCBDO-HXUWFJFHSA-N 2 2 358.501 4.504 50 0 FJAALP CC[NH+](Cc1ccc(C)o1)C[C@H]1CCC[N@@H+](CCc2cccc(F)c2)C1 ZINC000011719327 570706415 /nfs/dbraw/zinc/70/64/15/570706415.db2.gz HVUNNAAGILCBDO-HXUWFJFHSA-N 2 2 358.501 4.504 50 0 FJAALP CCCCc1[nH+]c2ccccc2c(NC(=O)C[NH2+]C(C)(C)C)c1CCC ZINC000003077639 571053485 /nfs/dbraw/zinc/05/34/85/571053485.db2.gz DPJQPCHHONUUML-UHFFFAOYSA-N 2 2 355.526 4.857 50 0 FJAALP C[NH+](C)CCC[NH2+]Cc1ccccc1OCc1ccc(Cl)c(Cl)c1 ZINC000040719913 571092067 /nfs/dbraw/zinc/09/20/67/571092067.db2.gz ZKSRPOLMLQAPSS-UHFFFAOYSA-N 2 2 367.320 4.614 50 0 FJAALP Cc1cccc(-c2nnc([C@@H](C)[NH2+][C@H](C)c3ccc(-n4cc[nH+]c4)cc3)o2)c1 ZINC000012530970 571174867 /nfs/dbraw/zinc/17/48/67/571174867.db2.gz LGLRACBARNKYLL-IAGOWNOFSA-N 2 2 373.460 4.643 50 0 FJAALP C[C@H](c1ccccc1)[N@@H+]1CC[C@@H]([NH2+]CCCc2nc3ccccc3s2)C1 ZINC000222097337 210177640 /nfs/dbraw/zinc/17/76/40/210177640.db2.gz URMDPOGBOZJLMH-IEBWSBKVSA-N 2 2 365.546 4.654 50 0 FJAALP C[C@H](c1ccccc1)[N@H+]1CC[C@@H]([NH2+]CCCc2nc3ccccc3s2)C1 ZINC000222097337 210177642 /nfs/dbraw/zinc/17/76/42/210177642.db2.gz URMDPOGBOZJLMH-IEBWSBKVSA-N 2 2 365.546 4.654 50 0 FJAALP CC[NH+](CC)CCn1c(-c2ccc(Cl)cc2)cn2c3ccccc3[nH+]c21 ZINC000002955639 204070562 /nfs/dbraw/zinc/07/05/62/204070562.db2.gz FCYAXEHBEOWRNC-UHFFFAOYSA-N 2 2 366.896 4.951 50 0 FJAALP Cc1cc(N2CCC[C@@H](c3[nH+]ccn3C(C)C)C2)[nH+]c2cc(F)ccc12 ZINC000095361878 132207788 /nfs/dbraw/zinc/20/77/88/132207788.db2.gz HEWJHLODLTWUCU-MRXNPFEDSA-N 2 2 352.457 4.844 50 0 FJAALP Clc1ccc2[nH+]ccc(N3CCC[C@H](c4[nH+]ccn4CC4CC4)C3)c2c1 ZINC000095513055 132213285 /nfs/dbraw/zinc/21/32/85/132213285.db2.gz AMDKBKDSUZZXJT-INIZCTEOSA-N 2 2 366.896 4.879 50 0 FJAALP CCc1ccc(CNc2[nH+]c3ccccc3n2CC[NH+]2CCCCC2)cc1 ZINC000020807560 523948860 /nfs/dbraw/zinc/94/88/60/523948860.db2.gz OITNMNMBQXVBTL-UHFFFAOYSA-N 2 2 362.521 4.697 50 0 FJAALP [NH3+]CCCc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c[nH+]1 ZINC000087612803 527183234 /nfs/dbraw/zinc/18/32/34/527183234.db2.gz PQVLJKLTNMOGBT-UHFFFAOYSA-N 2 2 367.496 4.615 50 0 FJAALP CC1CC[NH+](Cn2c3ccccc3n(C[NH+]3CCC(C)CC3)c2=S)CC1 ZINC000001157890 570485282 /nfs/dbraw/zinc/48/52/82/570485282.db2.gz CLXCLHDSNCCGRK-UHFFFAOYSA-N 2 2 372.582 4.551 50 0 FJAALP CC[N@@H+]1CCC[C@H]1C[NH2+]Cc1cn(Cc2cccc(C)c2)c2ccccc12 ZINC000247911250 571126333 /nfs/dbraw/zinc/12/63/33/571126333.db2.gz LHNSINMPYWBXGP-QFIPXVFZSA-N 2 2 361.533 4.572 50 0 FJAALP COc1ccc2cc(C[NH2+][C@H](C)c3ccc(-n4cc[nH+]c4)cc3)ccc2c1 ZINC000007984350 207214671 /nfs/dbraw/zinc/21/46/71/207214671.db2.gz NGCXNTIJDDFEPB-QGZVFWFLSA-N 2 2 357.457 4.885 50 0 FJAALP Cn1cc[nH+]c1C1CC[NH+](Cc2cccc(Oc3ccc(F)cc3)c2)CC1 ZINC000091656513 527426492 /nfs/dbraw/zinc/42/64/92/527426492.db2.gz QFNWFMVSLAEHLV-UHFFFAOYSA-N 2 2 365.452 4.731 50 0 FJAALP CC[NH+](CC)CCn1c2ccccc2n2cc(-c3ccc(Cl)cc3)[nH+]c21 ZINC000000821034 570458780 /nfs/dbraw/zinc/45/87/80/570458780.db2.gz SROXQGHPVIZZGJ-UHFFFAOYSA-N 2 2 366.896 4.951 50 0 FJAALP c1c(-c2ccccc2)n(CC[NH2+]C2CCCCC2)c2[nH+]c3ccccc3n12 ZINC000004786126 571236115 /nfs/dbraw/zinc/23/61/15/571236115.db2.gz QHHWVCVQPTYAHV-UHFFFAOYSA-N 2 2 358.489 4.878 50 0 FJAALP c1cn(-c2ccc(C[NH+]3CCC(c4nc5ccccc5s4)CC3)cc2)c[nH+]1 ZINC000012559796 220007025 /nfs/dbraw/zinc/00/70/25/220007025.db2.gz WMXDZXINDCXMDK-UHFFFAOYSA-N 2 2 374.513 4.862 50 0 FJAALP CC[NH+](CC)CCn1c2ccccc2[nH+]c1NCc1ccccc1Cl ZINC000013757717 207483563 /nfs/dbraw/zinc/48/35/63/207483563.db2.gz QSYIWYHJIDIBPM-UHFFFAOYSA-N 2 2 356.901 4.644 50 0 FJAALP CC[N@@H+](Cc1c(F)cccc1Cl)CC1CCN(c2cccc[nH+]2)CC1 ZINC000072305008 136144141 /nfs/dbraw/zinc/14/41/41/136144141.db2.gz YXIGUHMLPJZVBP-UHFFFAOYSA-N 2 2 361.892 4.613 50 0 FJAALP CC[N@H+](Cc1c(F)cccc1Cl)CC1CCN(c2cccc[nH+]2)CC1 ZINC000072305008 136144142 /nfs/dbraw/zinc/14/41/42/136144142.db2.gz YXIGUHMLPJZVBP-UHFFFAOYSA-N 2 2 361.892 4.613 50 0 FJAALP C[NH+](C)CC[NH2+]CC[C@](C)(c1cccs1)c1cccc(C(F)(F)F)c1 ZINC000096693165 222127497 /nfs/dbraw/zinc/12/74/97/222127497.db2.gz DIQQAAZOAHNOAD-SFHVURJKSA-N 2 2 370.484 4.614 50 0 FJAALP COc1ccc2cc(C[NH2+]C[C@H](c3cccs3)[NH+]3CCCC3)ccc2c1 ZINC000022932609 570953211 /nfs/dbraw/zinc/95/32/11/570953211.db2.gz PPWZIXKJGYRBDU-OAQYLSRUSA-N 2 2 366.530 4.837 50 0 FJAALP Cc1[nH+]c2ccccc2n1CC1CC[NH+](Cc2ccc(F)c(F)c2)CC1 ZINC000038535793 571044770 /nfs/dbraw/zinc/04/47/70/571044770.db2.gz HRVKCELYBUDOHY-UHFFFAOYSA-N 2 2 355.432 4.535 50 0 FJAALP CC[N@@H+]1CCC[C@H]1C[NH2+]Cc1cn(Cc2ccc(C)cc2)c2ccccc12 ZINC000248130566 571127861 /nfs/dbraw/zinc/12/78/61/571127861.db2.gz YHNFYOJPPIWTSD-QFIPXVFZSA-N 2 2 361.533 4.572 50 0 FJAALP CC[N@H+]1CCC[C@H]1C[NH2+]Cc1cn(Cc2ccc(C)cc2)c2ccccc12 ZINC000248130566 571127862 /nfs/dbraw/zinc/12/78/62/571127862.db2.gz YHNFYOJPPIWTSD-QFIPXVFZSA-N 2 2 361.533 4.572 50 0 FJAALP CCC[C@@H](C)c1c(-c2ccccc2)[nH+]cn1CCCOC1CC[NH+](C)CC1 ZINC000065505868 571144470 /nfs/dbraw/zinc/14/44/70/571144470.db2.gz JDPRPQKMTROARJ-LJQANCHMSA-N 2 2 369.553 4.955 50 0 FJAALP C[N@H+](Cc1cc(-c2ccccc2)no1)Cc1ccc(C[NH+]2CCCC2)s1 ZINC000072154570 571175150 /nfs/dbraw/zinc/17/51/50/571175150.db2.gz LFENQMFPHZOMEN-UHFFFAOYSA-N 2 2 367.518 4.631 50 0 FJAALP C[N@@H+](Cc1cc(-c2ccccc2)no1)Cc1ccc(C[NH+]2CCCC2)s1 ZINC000072154570 571175151 /nfs/dbraw/zinc/17/51/51/571175151.db2.gz LFENQMFPHZOMEN-UHFFFAOYSA-N 2 2 367.518 4.631 50 0 FJAALP C[C@@H](c1ccccc1)[N@@H+]1CC[C@@H]([NH2+]CCCc2nc3ccccc3s2)C1 ZINC000222097290 571175701 /nfs/dbraw/zinc/17/57/01/571175701.db2.gz URMDPOGBOZJLMH-PKOBYXMFSA-N 2 2 365.546 4.654 50 0 FJAALP C[C@@H](c1ccccc1)[N@H+]1CC[C@@H]([NH2+]CCCc2nc3ccccc3s2)C1 ZINC000222097290 571175704 /nfs/dbraw/zinc/17/57/04/571175704.db2.gz URMDPOGBOZJLMH-PKOBYXMFSA-N 2 2 365.546 4.654 50 0 FJAALP Cn1cc[nH+]c1C[C@@H]1CCC[N@H+](Cc2cc(C(F)(F)F)ccc2Cl)C1 ZINC000170593516 571266195 /nfs/dbraw/zinc/26/61/95/571266195.db2.gz HFKFZNGILSQMNK-ZDUSSCGKSA-N 2 2 371.834 4.547 50 0 FJAALP Cn1cc[nH+]c1C[C@@H]1CCC[N@@H+](Cc2cc(C(F)(F)F)ccc2Cl)C1 ZINC000170593516 571266197 /nfs/dbraw/zinc/26/61/97/571266197.db2.gz HFKFZNGILSQMNK-ZDUSSCGKSA-N 2 2 371.834 4.547 50 0 FJAALP CC[N@H+](Cc1ccccc1)C1CC[NH+](Cc2ccc(SC)cc2)CC1 ZINC000001157793 219383311 /nfs/dbraw/zinc/38/33/11/219383311.db2.gz QYBAPVCAKUOYGY-UHFFFAOYSA-N 2 2 354.563 4.895 50 0 FJAALP CC[N@@H+](Cc1ccccc1)C1CC[NH+](Cc2ccc(SC)cc2)CC1 ZINC000001157793 219383312 /nfs/dbraw/zinc/38/33/12/219383312.db2.gz QYBAPVCAKUOYGY-UHFFFAOYSA-N 2 2 354.563 4.895 50 0 FJAALP CCn1cc[nH+]c1[C@H]1CCCN(c2cc(C)c3cc(SC)ccc3[nH+]2)C1 ZINC000091620249 132202753 /nfs/dbraw/zinc/20/27/53/132202753.db2.gz WILMWOHAZLLVSJ-INIZCTEOSA-N 2 2 366.534 4.866 50 0 FJAALP CC(C)CC[C@H]([NH2+][C@H]1CC[N@H+](Cc2ccccn2)C[C@@H]1C)c1ccoc1 ZINC000225633379 571051140 /nfs/dbraw/zinc/05/11/40/571051140.db2.gz RFIHHSWCFBYHHU-NYVOZVTQSA-N 2 2 355.526 4.652 50 0 FJAALP CC(C)CC[C@H]([NH2+][C@H]1CC[N@@H+](Cc2ccccn2)C[C@@H]1C)c1ccoc1 ZINC000225633379 571051141 /nfs/dbraw/zinc/05/11/41/571051141.db2.gz RFIHHSWCFBYHHU-NYVOZVTQSA-N 2 2 355.526 4.652 50 0 FJAALP C[NH+](C)CCC[NH2+]Cc1ccccc1OCc1c(Cl)cccc1Cl ZINC000040719877 571092476 /nfs/dbraw/zinc/09/24/76/571092476.db2.gz NPHKIDNWQIOFOH-UHFFFAOYSA-N 2 2 367.320 4.614 50 0 FJAALP CC[N@@H+]1CCC[C@@H]1C[NH2+]Cc1cn(Cc2cccc(C)c2)c2ccccc12 ZINC000247911243 571126134 /nfs/dbraw/zinc/12/61/34/571126134.db2.gz LHNSINMPYWBXGP-JOCHJYFZSA-N 2 2 361.533 4.572 50 0 FJAALP CC(C)[NH2+]CCn1c(-c2ccc(Cl)cc2)cn2c3ccccc3[nH+]c21 ZINC000000708907 219315648 /nfs/dbraw/zinc/31/56/48/219315648.db2.gz AXCMGLTVOJMROH-UHFFFAOYSA-N 2 2 352.869 4.607 50 0 FJAALP Cc1ccc(-c2cn3c4ccccc4[nH+]c3n2CC[NH+]2CCCCC2)cc1 ZINC000004808604 219607636 /nfs/dbraw/zinc/60/76/36/219607636.db2.gz IUWFTBDQLZXCKW-UHFFFAOYSA-N 2 2 358.489 4.750 50 0 FJAALP Clc1ccc(-c2cn3c4ccccc4[nH+]c3n2CC[NH+]2CCCC2)cc1 ZINC000000758759 209375278 /nfs/dbraw/zinc/37/52/78/209375278.db2.gz YARYJVRFZCWIPG-UHFFFAOYSA-N 2 2 364.880 4.705 50 0 FJAALP Cc1cccc(-c2nnc([C@@H](C)[NH2+][C@@H](C)c3ccc(-n4cc[nH+]c4)cc3)o2)c1 ZINC000012530973 220002891 /nfs/dbraw/zinc/00/28/91/220002891.db2.gz LGLRACBARNKYLL-DLBZAZTESA-N 2 2 373.460 4.643 50 0 FJAALP Clc1ccc(CNc2[nH+]c3ccccc3n2CC[NH+]2CCCCC2)cc1 ZINC000005026543 207073957 /nfs/dbraw/zinc/07/39/57/207073957.db2.gz NTQQFNGTXLTHRY-UHFFFAOYSA-N 2 2 368.912 4.788 50 0 FJAALP C[NH+](C)CC[NH2+]CC[C@@H](Cc1ccccc1Cl)c1ccc(Cl)cc1 ZINC000020588731 521788831 /nfs/dbraw/zinc/78/88/31/521788831.db2.gz PZBWXTCPMCQDAJ-KRWDZBQOSA-N 2 2 365.348 4.861 50 0 FJAALP C[NH2+]CCC[NH2+]Cc1cc(Cl)cc(Cl)c1OCc1ccc(C)cc1 ZINC000028427714 571032079 /nfs/dbraw/zinc/03/20/79/571032079.db2.gz KLOPICLUKIKIME-UHFFFAOYSA-N 2 2 367.320 4.580 50 0 FJAALP C[NH+](C)CCC[NH2+]Cc1cc(Cl)ccc1OCc1cccc(Cl)c1 ZINC000040720681 571092586 /nfs/dbraw/zinc/09/25/86/571092586.db2.gz FNGBHNZLLYLDLA-UHFFFAOYSA-N 2 2 367.320 4.614 50 0 FJAALP CC(C)CC[C@H]([NH2+][C@@H]1CC[N@H+](Cc2ccccn2)C[C@H]1C)c1ccoc1 ZINC000252549442 571283332 /nfs/dbraw/zinc/28/33/32/571283332.db2.gz RFIHHSWCFBYHHU-QIJUGHKUSA-N 2 2 355.526 4.652 50 0 FJAALP CC(C)CC[C@H]([NH2+][C@@H]1CC[N@@H+](Cc2ccccn2)C[C@H]1C)c1ccoc1 ZINC000252549442 571283333 /nfs/dbraw/zinc/28/33/33/571283333.db2.gz RFIHHSWCFBYHHU-QIJUGHKUSA-N 2 2 355.526 4.652 50 0 FJAALP Cc1ccc(-c2cn3c4ccccc4[nH+]c3n2CCC[NH+]2CCCC2)cc1 ZINC000004815906 207050800 /nfs/dbraw/zinc/05/08/00/207050800.db2.gz KDZLPOASMKCPSD-UHFFFAOYSA-N 2 2 358.489 4.750 50 0 FJAALP CC[N@@H+](Cc1ccc(C)o1)C[C@@H]1CCC[NH+](CCc2cccc(F)c2)C1 ZINC000011719318 570706225 /nfs/dbraw/zinc/70/62/25/570706225.db2.gz HVUNNAAGILCBDO-FQEVSTJZSA-N 2 2 358.501 4.504 50 0 FJAALP CC[N@H+](Cc1ccc(C)o1)C[C@@H]1CCC[NH+](CCc2cccc(F)c2)C1 ZINC000011719318 570706228 /nfs/dbraw/zinc/70/62/28/570706228.db2.gz HVUNNAAGILCBDO-FQEVSTJZSA-N 2 2 358.501 4.504 50 0 FJAALP CC[NH+](Cc1ccc(C)o1)C[C@@H]1CCC[N@H+](CCc2cccc(F)c2)C1 ZINC000011719318 570706231 /nfs/dbraw/zinc/70/62/31/570706231.db2.gz HVUNNAAGILCBDO-FQEVSTJZSA-N 2 2 358.501 4.504 50 0 FJAALP CC[NH+](Cc1ccc(C)o1)C[C@@H]1CCC[N@@H+](CCc2cccc(F)c2)C1 ZINC000011719318 570706233 /nfs/dbraw/zinc/70/62/33/570706233.db2.gz HVUNNAAGILCBDO-FQEVSTJZSA-N 2 2 358.501 4.504 50 0 FJAALP COc1ccc2cc(C[NH2+]C[C@@H](c3cccs3)[NH+]3CCCC3)ccc2c1 ZINC000022932615 570953321 /nfs/dbraw/zinc/95/33/21/570953321.db2.gz PPWZIXKJGYRBDU-NRFANRHFSA-N 2 2 366.530 4.837 50 0 FJAALP C[C@@H]([NH2+]Cc1csc(Br)c1)c1ccc(-n2cc[nH+]c2)cc1 ZINC000030544931 571064458 /nfs/dbraw/zinc/06/44/58/571064458.db2.gz UFAJMTAAIKFVBG-GFCCVEGCSA-N 2 2 362.296 4.547 50 0 FJAALP Fc1ccccc1C[NH+]1CCC([NH2+]Cc2csc3ccccc23)CC1 ZINC000071810446 571088935 /nfs/dbraw/zinc/08/89/35/571088935.db2.gz FMALXIJUSFOHBA-UHFFFAOYSA-N 2 2 354.494 4.795 50 0 FJAALP CC[N@@H+]1CCC[C@@H]1C[NH2+]Cc1cn(Cc2ccc(C)cc2)c2ccccc12 ZINC000248130562 571127754 /nfs/dbraw/zinc/12/77/54/571127754.db2.gz YHNFYOJPPIWTSD-JOCHJYFZSA-N 2 2 361.533 4.572 50 0 FJAALP CC[N@H+]1CCC[C@@H]1C[NH2+]Cc1cn(Cc2ccc(C)cc2)c2ccccc12 ZINC000248130562 571127759 /nfs/dbraw/zinc/12/77/59/571127759.db2.gz YHNFYOJPPIWTSD-JOCHJYFZSA-N 2 2 361.533 4.572 50 0 FJAALP C[NH+](C)CC[NH2+]CC[C@H](Cc1ccccc1Cl)c1ccc(Cl)cc1 ZINC000020588734 521789138 /nfs/dbraw/zinc/78/91/38/521789138.db2.gz PZBWXTCPMCQDAJ-QGZVFWFLSA-N 2 2 365.348 4.861 50 0 FJAALP CCc1ccc(-c2cn3c4ccccc4[nH+]c3n2CC[NH+]2CCCC2)cc1 ZINC000004855356 570610805 /nfs/dbraw/zinc/61/08/05/570610805.db2.gz MKNFGGSMWLHCFH-UHFFFAOYSA-N 2 2 358.489 4.614 50 0 FJAALP CC(C)CC[C@H]([NH2+][C@H]1CC[N@H+](Cc2ccccn2)C[C@H]1C)c1ccoc1 ZINC000252549441 570623755 /nfs/dbraw/zinc/62/37/55/570623755.db2.gz RFIHHSWCFBYHHU-COPCDDAFSA-N 2 2 355.526 4.652 50 0 FJAALP CC(C)CC[C@H]([NH2+][C@H]1CC[N@@H+](Cc2ccccn2)C[C@H]1C)c1ccoc1 ZINC000252549441 570623756 /nfs/dbraw/zinc/62/37/56/570623756.db2.gz RFIHHSWCFBYHHU-COPCDDAFSA-N 2 2 355.526 4.652 50 0 FJAALP CC[N@@H+]1CCC[C@H]1C[NH2+]Cc1c(OCc2ccccc2)ccc2ccccc21 ZINC000022936054 570953751 /nfs/dbraw/zinc/95/37/51/570953751.db2.gz FYNQHIRWDWTUMP-QFIPXVFZSA-N 2 2 374.528 4.993 50 0 FJAALP CC[N@H+]1CCC[C@H]1C[NH2+]Cc1c(OCc2ccccc2)ccc2ccccc21 ZINC000022936054 570953753 /nfs/dbraw/zinc/95/37/53/570953753.db2.gz FYNQHIRWDWTUMP-QFIPXVFZSA-N 2 2 374.528 4.993 50 0 FJAALP CC[N@@H+]1CCC[C@@H]1C[NH2+]Cc1c(OCc2ccccc2)ccc2ccccc21 ZINC000022936052 570953847 /nfs/dbraw/zinc/95/38/47/570953847.db2.gz FYNQHIRWDWTUMP-JOCHJYFZSA-N 2 2 374.528 4.993 50 0 FJAALP CC[N@H+]1CCC[C@@H]1C[NH2+]Cc1c(OCc2ccccc2)ccc2ccccc21 ZINC000022936052 570953851 /nfs/dbraw/zinc/95/38/51/570953851.db2.gz FYNQHIRWDWTUMP-JOCHJYFZSA-N 2 2 374.528 4.993 50 0 FJAALP Cc1[nH]cc(-c2c(-c3ccccc3)ncn2C2CC(C)(C)[NH2+]C(C)(C)C2)[nH+]1 ZINC000065432264 571143566 /nfs/dbraw/zinc/14/35/66/571143566.db2.gz KOLHLPUBTFAVKL-UHFFFAOYSA-N 2 2 363.509 4.730 50 0 FJAALP Fc1cccc(Cl)c1C[NH+]1CCC(c2[nH+]ccn2CC2CCC2)CC1 ZINC000091745749 571243198 /nfs/dbraw/zinc/24/31/98/571243198.db2.gz JNEMHHWPZJJRQD-UHFFFAOYSA-N 2 2 361.892 4.855 50 0 FJAALP FC(F)(F)c1cnc2c(c1)[C@@H]([NH2+]CCCc1[nH]c3ccccc3[nH+]1)CCC2 ZINC000132670117 209372382 /nfs/dbraw/zinc/37/23/82/209372382.db2.gz FCVKLJNYECKALD-HNNXBMFYSA-N 2 2 374.410 4.577 50 0 FJAALP c1ccc(Oc2cccc(C[NH+]3CCC([NH+]4CCCCC4)CC3)c2)cc1 ZINC000004745805 207044325 /nfs/dbraw/zinc/04/43/25/207044325.db2.gz BMNGXGRQNLPAHV-UHFFFAOYSA-N 2 2 350.506 4.929 50 0 FJAALP Fc1ccc(-c2cn3c4ccccc4n(CC[NH+]4CCCCC4)c3[nH+]2)cc1 ZINC000005757315 207115799 /nfs/dbraw/zinc/11/57/99/207115799.db2.gz XNMDWXLSTZVJFR-UHFFFAOYSA-N 2 2 362.452 4.581 50 0 FJAALP CCc1cccc2c(C[NH2+]C[C@H](c3cccs3)[NH+]3CCCC3)c[nH]c21 ZINC000022753879 220397730 /nfs/dbraw/zinc/39/77/30/220397730.db2.gz HESDKZQYBYCBHJ-LJQANCHMSA-N 2 2 353.535 4.719 50 0 FJAALP CSc1ccc2c(C)cc(N3CCC[C@H](Cn4cc[nH+]c4C)C3)[nH+]c2c1 ZINC000077285643 132178947 /nfs/dbraw/zinc/17/89/47/132178947.db2.gz MOPCQMJGQDHYNM-QGZVFWFLSA-N 2 2 366.534 4.687 50 0 FJAALP Clc1ccc2c(c1)[nH+]ccc2N1CC[NH+](C/C=C\c2ccccc2)CC1 ZINC000096634874 132225689 /nfs/dbraw/zinc/22/56/89/132225689.db2.gz WVAZDBQWWIYDKI-DAXSKMNVSA-N 2 2 363.892 4.724 50 0 FJAALP FC(F)(F)c1cnc2c(c1)[C@H]([NH2+]CCCc1[nH]c3ccccc3[nH+]1)CCC2 ZINC000132669910 570618398 /nfs/dbraw/zinc/61/83/98/570618398.db2.gz FCVKLJNYECKALD-OAHLLOKOSA-N 2 2 374.410 4.577 50 0 FJAALP C[NH+](C)CCC[NH2+]Cc1ccccc1OCc1ccc(Cl)cc1Cl ZINC000008373913 570680811 /nfs/dbraw/zinc/68/08/11/570680811.db2.gz VVGSOMPACBEXHQ-UHFFFAOYSA-N 2 2 367.320 4.614 50 0 FJAALP Clc1ccc([C@@H]([NH2+]Cc2ccc(Cn3cc[nH+]c3)cc2)C2CC2)cc1 ZINC000180011540 570688153 /nfs/dbraw/zinc/68/81/53/570688153.db2.gz KAOGYOMIMIKTEE-NRFANRHFSA-N 2 2 351.881 4.826 50 0 FJAALP c1cn(Cc2ccccc2C[NH2+]Cc2ccc(-c3ccccc3)cc2)c[nH+]1 ZINC000030651708 571048840 /nfs/dbraw/zinc/04/88/40/571048840.db2.gz BUSQZPTVZUUFIW-UHFFFAOYSA-N 2 2 353.469 4.888 50 0 FJAALP Fc1ccc(-c2ccc(C[NH2+]Cc3ccccc3Cn3cc[nH+]c3)o2)cc1 ZINC000030651984 571048892 /nfs/dbraw/zinc/04/88/92/571048892.db2.gz RRMMRKDXJPCYAQ-UHFFFAOYSA-N 2 2 361.420 4.620 50 0 FJAALP CCC[C@H](C)c1c(-c2ccccc2)[nH+]cn1CCCOC1CC[NH+](C)CC1 ZINC000065505872 571144527 /nfs/dbraw/zinc/14/45/27/571144527.db2.gz JDPRPQKMTROARJ-IBGZPJMESA-N 2 2 369.553 4.955 50 0 FJAALP COc1ccc2cc(C[NH2+][C@@H](C)c3ccc(-n4cc[nH+]c4)cc3)ccc2c1 ZINC000007984348 571358064 /nfs/dbraw/zinc/35/80/64/571358064.db2.gz NGCXNTIJDDFEPB-KRWDZBQOSA-N 2 2 357.457 4.885 50 0 FJAALP