smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C(CSc1nnc(CN2CCCCC2)n1Cc1ccccc1)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F ZINC000106824901 1066394763 /nfs/dbraw/zinc/39/47/63/1066394763.db2.gz HAAMDPNBNKSYIN-UHFFFAOYSA-N 0 0 534.564 4.970 20 5 KJBDRN Cc1ccc([N+](=O)[O-])cc1NC(=O)CSc1nnc(CN2CCCCC2)n1-c1ccc(OC(F)F)cc1 ZINC000514290771 1066419350 /nfs/dbraw/zinc/41/93/50/1066419350.db2.gz BDTSOFKARHUMIF-UHFFFAOYSA-N 0 0 532.573 4.802 20 5 KJBDRN C[C@H](Sc1nnc(CN2CCCC2)n1Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F ZINC000514290807 1066419334 /nfs/dbraw/zinc/41/93/34/1066419334.db2.gz BZUJOFFAURLDDO-INIZCTEOSA-N 0 0 534.564 4.969 20 5 KJBDRN C[C@@H](Sc1nnc(CN2CCCC2)n1Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F ZINC000514290810 1066419381 /nfs/dbraw/zinc/41/93/81/1066419381.db2.gz BZUJOFFAURLDDO-MRXNPFEDSA-N 0 0 534.564 4.969 20 5 KJBDRN O=C(C1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2[N+](=O)[O-])CC1)N(Cc1nnc(-c2ccc(Cl)cc2)o1)C1CC1 ZINC000514291279 1066419399 /nfs/dbraw/zinc/41/93/99/1066419399.db2.gz CUNXAUJALZJUTO-UHFFFAOYSA-N 0 0 629.139 4.880 20 5 KJBDRN CCN(CC)S(=O)(=O)c1ccc(N2CCC(C(=O)N(Cc3nnc(-c4ccc(Cl)cc4)o3)C3CC3)CC2)c([N+](=O)[O-])c1 ZINC000514291719 1066420723 /nfs/dbraw/zinc/42/07/23/1066420723.db2.gz GCZHEEZBMIENAZ-UHFFFAOYSA-N 0 0 617.128 4.736 20 5 KJBDRN COc1ccccc1NC(=O)c1ccc(NC(=O)C2CCN(c3ccc(S(=O)(=O)N4CCCCC4)cc3[N+](=O)[O-])CC2)cc1 ZINC000514291991 1066420176 /nfs/dbraw/zinc/42/01/76/1066420176.db2.gz KCMBGGKLTJYNNK-UHFFFAOYSA-N 0 0 621.716 4.885 20 5 KJBDRN Cc1cccc([N+](=O)[O-])c1NC(=O)CSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n1C1CCCCCC1 ZINC000514292486 1066411522 /nfs/dbraw/zinc/41/15/22/1066411522.db2.gz LEBOOSMXIGZLPT-UHFFFAOYSA-N 0 0 614.750 4.809 20 5 KJBDRN O=C(CSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n1C1CCCCCC1)Nc1ccccc1[N+](=O)[O-] ZINC000514293040 1066409241 /nfs/dbraw/zinc/40/92/41/1066409241.db2.gz PAKUZTLIYRUXRF-UHFFFAOYSA-N 0 0 600.723 4.500 20 5 KJBDRN COc1cc2c(cc1OC)[C@H](c1cccs1)N(C(=O)C1CCN(S(=O)(=O)c3cc([N+](=O)[O-])ccc3C)CC1)CC2 ZINC000514293228 1066408658 /nfs/dbraw/zinc/40/86/58/1066408658.db2.gz SZLIOBOJYMCQPB-HHHXNRCGSA-N 0 0 585.704 4.557 20 5 KJBDRN COc1cc2c(cc1OC)[C@@H](c1cccs1)N(C(=O)C1CCN(S(=O)(=O)c3cc([N+](=O)[O-])ccc3C)CC1)CC2 ZINC000514293229 1066408618 /nfs/dbraw/zinc/40/86/18/1066408618.db2.gz SZLIOBOJYMCQPB-MHZLTWQESA-N 0 0 585.704 4.557 20 5 KJBDRN CCN(CC)S(=O)(=O)c1ccc(N2CCC(C(=O)N3CCC[C@H](c4nc5ccccc5s4)C3)CC2)c([N+](=O)[O-])c1 ZINC000514293640 1066412077 /nfs/dbraw/zinc/41/20/77/1066412077.db2.gz UGHFBJRMGRSJLK-NRFANRHFSA-N 0 0 585.752 4.858 20 5 KJBDRN CCN(CC)S(=O)(=O)c1ccc(N2CCC(C(=O)N3CCC[C@@H](c4nc5ccccc5s4)C3)CC2)c([N+](=O)[O-])c1 ZINC000514293641 1066412163 /nfs/dbraw/zinc/41/21/63/1066412163.db2.gz UGHFBJRMGRSJLK-OAQYLSRUSA-N 0 0 585.752 4.858 20 5 KJBDRN CCN(CC)S(=O)(=O)c1ccc(N2CCC(C(=O)Nc3nc(-c4ccc(NC(C)=O)cc4)cs3)CC2)c([N+](=O)[O-])c1 ZINC000514293687 1066411672 /nfs/dbraw/zinc/41/16/72/1066411672.db2.gz VSPFBYRYBNKYTM-UHFFFAOYSA-N 0 0 600.723 4.562 20 5 KJBDRN COCCN(C(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1nc(-c2ccc([N+](=O)[O-])cc2)cs1 ZINC000514294973 1066413312 /nfs/dbraw/zinc/41/33/12/1066413312.db2.gz GDOLNNLXRIFTMR-UHFFFAOYSA-N 0 0 544.655 4.576 20 5 KJBDRN Cn1cnnc1Sc1ccc(C(=O)Nc2cc(S(=O)(=O)N3CCCCCC3)ccc2OCC(F)(F)F)cc1[N+](=O)[O-] ZINC000514296305 1066415097 /nfs/dbraw/zinc/41/50/97/1066415097.db2.gz OBIBEZVYGACFLJ-UHFFFAOYSA-N 0 0 614.628 4.633 20 5 KJBDRN CC(=O)N1CCN(c2ccc(C(=O)N(C[C@H]3CCCO3)c3nc(-c4ccc(Br)cc4)cs3)cc2[N+](=O)[O-])CC1 ZINC000514299422 1066417157 /nfs/dbraw/zinc/41/71/57/1066417157.db2.gz FRSPXNIGOPMZLG-JOCHJYFZSA-N 0 0 614.522 4.975 20 5 KJBDRN CC(=O)N1CCN(c2ccc(C(=O)N(C[C@@H]3CCCO3)c3nc(-c4ccc(Br)cc4)cs3)cc2[N+](=O)[O-])CC1 ZINC000514299424 1066417068 /nfs/dbraw/zinc/41/70/68/1066417068.db2.gz FRSPXNIGOPMZLG-QFIPXVFZSA-N 0 0 614.522 4.975 20 5 KJBDRN COCCn1c(=O)c2c3c(sc2nc1S[C@H](C)c1nnc(-c2ccc([N+](=O)[O-])cc2)o1)CCCC3 ZINC000514299614 1066417172 /nfs/dbraw/zinc/41/71/72/1066417172.db2.gz HKCMWRZTNWRJTR-CYBMUJFWSA-N 0 0 513.601 4.795 20 5 KJBDRN COCCn1c(=O)c2c3c(sc2nc1S[C@@H](C)c1nnc(-c2ccc([N+](=O)[O-])cc2)o1)CCCC3 ZINC000514299615 1066417048 /nfs/dbraw/zinc/41/70/48/1066417048.db2.gz HKCMWRZTNWRJTR-ZDUSSCGKSA-N 0 0 513.601 4.795 20 5 KJBDRN CCOC(=O)c1sc(N(Cc2ccc(F)cc2)C(=O)C2CCN(S(=O)(=O)c3cc([N+](=O)[O-])ccc3C)CC2)nc1C ZINC000514300218 1066416363 /nfs/dbraw/zinc/41/63/63/1066416363.db2.gz LTQIEMSTPSCDRY-UHFFFAOYSA-N 0 0 604.682 4.618 20 5 KJBDRN O=C(CN1CCN(C(=O)C2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)CC1)Nc1ccccc1C(F)(F)F ZINC000514300731 1066418473 /nfs/dbraw/zinc/41/84/73/1066418473.db2.gz SAQDGGHUFTUHMF-UHFFFAOYSA-N 0 0 587.521 4.632 20 5 KJBDRN CCn1c(S[C@@H](C)C(=O)Nc2ccc([N+](=O)[O-])cc2C(F)(F)F)nnc1-c1cccc(S(=O)(=O)N2CCCC2)c1 ZINC000514375279 1066426024 /nfs/dbraw/zinc/42/60/24/1066426024.db2.gz MRHLCAZDPPQRKF-HNNXBMFYSA-N 0 0 598.629 4.796 20 5 KJBDRN CCn1c(S[C@H](C)C(=O)Nc2ccc([N+](=O)[O-])cc2C(F)(F)F)nnc1-c1cccc(S(=O)(=O)N2CCCC2)c1 ZINC000514375280 1066426036 /nfs/dbraw/zinc/42/60/36/1066426036.db2.gz MRHLCAZDPPQRKF-OAHLLOKOSA-N 0 0 598.629 4.796 20 5 KJBDRN O=c1c2c3c(sc2nc(SCc2nnc(-c4ccc([N+](=O)[O-])cc4)o2)n1C[C@@H]1CCCO1)CCCC3 ZINC000514375711 1066430856 /nfs/dbraw/zinc/43/08/56/1066430856.db2.gz VKSHXKNLIVRURK-INIZCTEOSA-N 0 0 525.612 4.766 20 5 KJBDRN O=c1c2c3c(sc2nc(SCc2nnc(-c4ccc([N+](=O)[O-])cc4)o2)n1C[C@H]1CCCO1)CCCC3 ZINC000514375714 1066430903 /nfs/dbraw/zinc/43/09/03/1066430903.db2.gz VKSHXKNLIVRURK-MRXNPFEDSA-N 0 0 525.612 4.766 20 5 KJBDRN C[C@H](Sc1nnc(CN2CCCCC2)n1Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl ZINC000514375825 1066430057 /nfs/dbraw/zinc/43/00/57/1066430057.db2.gz XHNANGRFYZWXHA-KRWDZBQOSA-N 0 0 515.039 4.993 20 5 KJBDRN C[C@@H](Sc1nnc(CN2CCCCC2)n1Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl ZINC000514375828 1066430102 /nfs/dbraw/zinc/43/01/02/1066430102.db2.gz XHNANGRFYZWXHA-QGZVFWFLSA-N 0 0 515.039 4.993 20 5 KJBDRN CCN(CC)S(=O)(=O)c1ccc(N2CCC(C(=O)N3CCC(c4nc5ccccc5s4)CC3)CC2)c([N+](=O)[O-])c1 ZINC000514377705 1066434338 /nfs/dbraw/zinc/43/43/38/1066434338.db2.gz FWICCZFYCQZYNI-UHFFFAOYSA-N 0 0 585.752 4.858 20 5 KJBDRN CCN(CC)S(=O)(=O)c1ccc(N2CCC(C(=O)N(Cc3ccco3)Cc3ccccc3)CC2)c([N+](=O)[O-])c1 ZINC000514377807 1066434290 /nfs/dbraw/zinc/43/42/90/1066434290.db2.gz KENRCJISNKTPAL-UHFFFAOYSA-N 0 0 554.669 4.664 20 5 KJBDRN CCCCn1c(N)c(N(Cc2ccccc2)C(=O)C2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)c(=O)[nH]c1=O ZINC000514378850 1066435652 /nfs/dbraw/zinc/43/56/52/1066435652.db2.gz JCTIAVJXMALFMZ-UHFFFAOYSA-N 0 0 588.587 4.708 20 5 KJBDRN COCCN(C(=O)c1ccc(S(=O)(=O)N2CCCC[C@H]2C)cc1)c1nc(-c2ccc([N+](=O)[O-])cc2)cs1 ZINC000514379011 1066435048 /nfs/dbraw/zinc/43/50/48/1066435048.db2.gz KYLKWPUOSLIRKM-GOSISDBHSA-N 0 0 544.655 4.575 20 5 KJBDRN COCCN(C(=O)c1ccc(S(=O)(=O)N2CCCC[C@@H]2C)cc1)c1nc(-c2ccc([N+](=O)[O-])cc2)cs1 ZINC000514379012 1066435160 /nfs/dbraw/zinc/43/51/60/1066435160.db2.gz KYLKWPUOSLIRKM-SFHVURJKSA-N 0 0 544.655 4.575 20 5 KJBDRN COCCN(C(=O)C1CCN(S(=O)(=O)c2ccc(Br)s2)CC1)c1nc(-c2ccc([N+](=O)[O-])cc2)cs1 ZINC000514379013 1066435248 /nfs/dbraw/zinc/43/52/48/1066435248.db2.gz LBWQNPNYSWHQIS-UHFFFAOYSA-N 0 0 615.553 4.623 20 5 KJBDRN Nc1c(N(CCC2=CCCCC2)C(=O)C2CCN(c3ccccc3[N+](=O)[O-])CC2)c(=O)[nH]c(=O)n1Cc1ccccc1 ZINC000514379018 1066435146 /nfs/dbraw/zinc/43/51/46/1066435146.db2.gz LFGKRPRMOBLVND-UHFFFAOYSA-N 0 0 572.666 4.628 20 5 KJBDRN CCOc1cc(C(=O)N(CCOC)c2nc(-c3ccc([N+](=O)[O-])cc3)cs2)ccc1OCC(=O)N1CCCCC1 ZINC000514379022 1066435208 /nfs/dbraw/zinc/43/52/08/1066435208.db2.gz LKXHDKJTDHCGLW-UHFFFAOYSA-N 0 0 568.652 4.802 20 5 KJBDRN O=C(C1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1)N1CCC[C@H]1c1ccc2c(c1)OCCO2 ZINC000514379890 1066435759 /nfs/dbraw/zinc/43/57/59/1066435759.db2.gz WHYOKGQXDQUKGQ-IBGZPJMESA-N 0 0 505.493 4.965 20 5 KJBDRN O=C(C1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1)N1CCC[C@@H]1c1ccc2c(c1)OCCO2 ZINC000514379892 1066435668 /nfs/dbraw/zinc/43/56/68/1066435668.db2.gz WHYOKGQXDQUKGQ-LJQANCHMSA-N 0 0 505.493 4.965 20 5 KJBDRN Cc1c(NC(=O)C2CCN(S(=O)(=O)c3ccc(Cl)c(C(F)(F)F)c3)CC2)cccc1[N+](=O)[O-] ZINC000514380952 1066425468 /nfs/dbraw/zinc/42/54/68/1066425468.db2.gz TUKHUSBIAFYZJX-UHFFFAOYSA-N 0 0 505.902 4.615 20 5 KJBDRN O=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccc(Sc2nnc(C3CC3)n2C2CC2)c([N+](=O)[O-])c1 ZINC000514382543 1066438725 /nfs/dbraw/zinc/43/87/25/1066438725.db2.gz OXZMDBANOXFQPK-UHFFFAOYSA-N 0 0 554.654 4.587 20 5 KJBDRN O=C(CSc1nnc(C2CC2)n1C1CC1)Nc1c(Br)cc([N+](=O)[O-])cc1Br ZINC000514383540 1066439319 /nfs/dbraw/zinc/43/93/19/1066439319.db2.gz KXOQAMOXZOOYIB-UHFFFAOYSA-N 0 0 517.203 4.654 20 5 KJBDRN CCOc1cc([N+](=O)[O-])c(C(=O)Nc2cc(S(=O)(=O)N3CCCCCC3)ccc2OCC(F)(F)F)cc1OC ZINC000514386756 1066443834 /nfs/dbraw/zinc/44/38/34/1066443834.db2.gz ATLLFXYTYFNARA-UHFFFAOYSA-N 0 0 575.562 4.760 20 5 KJBDRN Cc1sc2ncnc(N3CCC(C(=O)N[C@@H](CC(=O)OC(C)C)c4ccccc4[N+](=O)[O-])CC3)c2c1C ZINC000514390334 1066446417 /nfs/dbraw/zinc/44/64/17/1066446417.db2.gz GPBKKDJHSHRSDZ-FQEVSTJZSA-N 0 0 525.631 4.632 20 5 KJBDRN Cc1sc2ncnc(N3CCC(C(=O)N[C@H](CC(=O)OC(C)C)c4ccccc4[N+](=O)[O-])CC3)c2c1C ZINC000514390335 1066446551 /nfs/dbraw/zinc/44/65/51/1066446551.db2.gz GPBKKDJHSHRSDZ-HXUWFJFHSA-N 0 0 525.631 4.632 20 5 KJBDRN O=C(Nc1ccccc1)[C@@H]1CCCN(C(=O)C2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)C1 ZINC000514390719 1066447692 /nfs/dbraw/zinc/44/76/92/1066447692.db2.gz UCYKTBYPHNVKRZ-GOSISDBHSA-N 0 0 504.509 4.707 20 5 KJBDRN O=C(Nc1ccccc1)[C@H]1CCCN(C(=O)C2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)C1 ZINC000514390722 1066447624 /nfs/dbraw/zinc/44/76/24/1066447624.db2.gz UCYKTBYPHNVKRZ-SFHVURJKSA-N 0 0 504.509 4.707 20 5 KJBDRN C[C@H](c1nnc(SCC(=O)Nc2cc3c(cc2[N+](=O)[O-])OCCCO3)n1-c1ccccc1)N1CCCCC1 ZINC000514392177 1066448920 /nfs/dbraw/zinc/44/89/20/1066448920.db2.gz VGQRVJQHAJAYMJ-GOSISDBHSA-N 0 0 538.630 4.615 20 5 KJBDRN C[C@@H](c1nnc(SCC(=O)Nc2cc3c(cc2[N+](=O)[O-])OCCCO3)n1-c1ccccc1)N1CCCCC1 ZINC000514392179 1066448898 /nfs/dbraw/zinc/44/88/98/1066448898.db2.gz VGQRVJQHAJAYMJ-SFHVURJKSA-N 0 0 538.630 4.615 20 5 KJBDRN COc1ccc(NC(=O)CCSc2nnc([C@@H](C)N3CCCCC3)n2-c2ccccc2)c([N+](=O)[O-])c1 ZINC000514401953 1066451069 /nfs/dbraw/zinc/45/10/69/1066451069.db2.gz CQLBIMUNFRNSTG-GOSISDBHSA-N 0 0 510.620 4.852 20 5 KJBDRN COc1ccc(NC(=O)CCSc2nnc([C@H](C)N3CCCCC3)n2-c2ccccc2)c([N+](=O)[O-])c1 ZINC000514401954 1066450988 /nfs/dbraw/zinc/45/09/88/1066450988.db2.gz CQLBIMUNFRNSTG-SFHVURJKSA-N 0 0 510.620 4.852 20 5 KJBDRN CCN(CC)S(=O)(=O)c1ccc(N2CCC(C(=O)N(C)[C@@H](C)c3cc4ccccc4o3)CC2)c([N+](=O)[O-])c1 ZINC000514401990 1066450929 /nfs/dbraw/zinc/45/09/29/1066450929.db2.gz IKQVIJLZFKILGJ-IBGZPJMESA-N 0 0 542.658 4.808 20 5 KJBDRN CCN(CC)S(=O)(=O)c1ccc(N2CCC(C(=O)N(C)[C@H](C)c3cc4ccccc4o3)CC2)c([N+](=O)[O-])c1 ZINC000514401991 1066451042 /nfs/dbraw/zinc/45/10/42/1066451042.db2.gz IKQVIJLZFKILGJ-LJQANCHMSA-N 0 0 542.658 4.808 20 5 KJBDRN COCCN(C(=O)c1sc2nc3n(c(=O)c2c1C)CCCCC3)c1nc(-c2ccc([N+](=O)[O-])cc2)cs1 ZINC000514403392 1066452351 /nfs/dbraw/zinc/45/23/51/1066452351.db2.gz UPTIGNCBERVNPA-UHFFFAOYSA-N 0 0 539.639 4.818 20 5 KJBDRN O=C(c1cccc2ccccc21)N1CCC(C(=O)N2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)CC1 ZINC000514403418 1066452499 /nfs/dbraw/zinc/45/24/99/1066452499.db2.gz VAJCFERYXWEQLX-UHFFFAOYSA-N 0 0 540.542 4.968 20 5 KJBDRN Clc1ccc2ccc3ccc(N4CCC(c5nc6ccc(N7CCOCC7)cn6n5)CC4)nc3c2n1 ZINC001166055355 1067166897 /nfs/dbraw/zinc/16/68/97/1067166897.db2.gz NYNDEUNECRGSIQ-UHFFFAOYSA-N 0 0 500.006 4.700 20 5 KJBDRN