smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCn1ncc(S(=O)(=O)[N-]c2ccc([N-]S(=O)(=O)c3ccc(C)cc3)cc2)c1C ZINC000017098988 556664026 /nfs/dbraw/zinc/66/40/26/556664026.db2.gz MADGKHQUOLECJI-UHFFFAOYSA-N -2 3 434.543 3.121 50 10 IGCAHL O=C([O-])CSc1cc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)c2ccccc2c1[O-] ZINC000006142956 562946342 /nfs/dbraw/zinc/94/63/42/562946342.db2.gz NDBSDAMBGDKOBZ-UHFFFAOYSA-N -3 3 434.451 3.431 50 10 IGCAHL CCOC(=O)c1c(C)sc(-c2c(-c3ccccc3)nc3n(C)c(=O)[nH]c([O-])c2-3)c1[O-] ZINC000020897033 521405249 /nfs/dbraw/zinc/40/52/49/521405249.db2.gz CIXMXUSBYBEZJH-UHFFFAOYSA-N -2 3 425.466 3.141 50 10 IGCAHL CC(C)OC(=O)C(=C([O-])C(F)(F)F)c1cc([N-]S(=O)(=O)c2ccccc2)ccc1O ZINC000006023548 556072569 /nfs/dbraw/zinc/07/25/69/556072569.db2.gz ZUMZXEVHBYNITP-INIZCTEOSA-N -2 3 445.415 3.360 50 10 IGCAHL COc1cc(Br)c(Br)c(C=C2SC(=S)[N-]C2=O)c1[O-] ZINC000015015536 556484723 /nfs/dbraw/zinc/48/47/23/556484723.db2.gz KHYSZMKBBNJCCY-UQCOIBPSSA-N -2 3 425.123 3.415 50 10 IGCAHL COC(=O)C[C@H](c1ccnn1C)c1c(=O)c(O)c([O-])c2c([O-])cc(-c3ccccc3)oc1-2 ZINC000096221269 569386906 /nfs/dbraw/zinc/38/69/06/569386906.db2.gz NHQOFFCYTVQNJM-CYBMUJFWSA-N -2 3 436.420 3.005 50 10 IGCAHL CCOC(=O)c1c(C)sc(-c2c(-c3ccc(OC)cc3)nc3[nH]c(=O)[nH]c([O-])c2-3)c1[O-] ZINC000046009314 557019811 /nfs/dbraw/zinc/01/98/11/557019811.db2.gz LFAPMLXHBSZRHW-UHFFFAOYSA-N -2 3 441.465 3.139 50 10 IGCAHL CC1=NN(c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)C(=O)C1=Cc1c([O-])[nH]c(=O)[n-]c1=O ZINC000096592179 569401862 /nfs/dbraw/zinc/40/18/62/569401862.db2.gz YBCMDSFRPBEEJK-OCKHKDLRSA-N -2 3 446.507 3.043 50 10 IGCAHL COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3cc(C)cc(C)c3)C2=O)cc(Br)c1[O-] ZINC000000665225 132228995 /nfs/dbraw/zinc/22/89/95/132228995.db2.gz OTNRQFCLIBVRPV-VGOFMYFVSA-N -2 3 445.269 3.447 50 10 IGCAHL COC(=O)c1c(C)sc(-c2c(-c3ccc(Cl)cc3)nc3n(C)c(=O)[nH]c([O-])c2-3)c1[O-] ZINC000020897042 521757106 /nfs/dbraw/zinc/75/71/06/521757106.db2.gz QORZEOOAJOCAON-UHFFFAOYSA-N -2 3 445.884 3.404 50 10 IGCAHL O=S(=O)([N-]c1cc(Br)c([O-])c(Sc2nc[nH]n2)c1)c1ccc(F)cc1 ZINC000008870889 556229710 /nfs/dbraw/zinc/22/97/10/556229710.db2.gz FXUJDUFDJXYAOX-UHFFFAOYSA-N -2 3 445.295 3.364 50 10 IGCAHL CCOC(=O)c1c(C)sc(-c2c(-c3ccc(C)cc3)nc3n(C)c(=O)[nH]c([O-])c2-3)c1[O-] ZINC000046009342 557019842 /nfs/dbraw/zinc/01/98/42/557019842.db2.gz LALXTRLJXRWNCH-UHFFFAOYSA-N -2 3 439.493 3.450 50 10 IGCAHL COC(=O)C[C@@H](c1cnn(C)c1)c1c(=O)c(O)c([O-])c2c([O-])cc(-c3ccccc3)oc1-2 ZINC000096222844 569387337 /nfs/dbraw/zinc/38/73/37/569387337.db2.gz SWHPAPBVIRCVCQ-AWEZNQCLSA-N -2 3 436.420 3.005 50 10 IGCAHL COC(=O)C[C@H](c1cnn(C)c1)c1c(=O)c(O)c([O-])c2c([O-])cc(-c3ccccc3)oc1-2 ZINC000096222842 569387380 /nfs/dbraw/zinc/38/73/80/569387380.db2.gz SWHPAPBVIRCVCQ-CQSZACIVSA-N -2 3 436.420 3.005 50 10 IGCAHL COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C)c(C)c3)C2=O)cc(Br)c1[O-] ZINC000001197793 132239261 /nfs/dbraw/zinc/23/92/61/132239261.db2.gz DLXVONTVAJQKBC-VGOFMYFVSA-N -2 3 445.269 3.447 50 10 IGCAHL COc1cc(/C=C2/SC([N-]C(C)=O)=NC2=O)ccc1OCc1ccc(C(=O)[O-])cc1 ZINC000012469062 521958138 /nfs/dbraw/zinc/95/81/38/521958138.db2.gz UVKPUTLGWRVPEZ-VCHYOVAHSA-N -2 3 426.450 3.079 50 10 IGCAHL CC1=NN(c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)C(=O)C1=Cc1c([O-])[nH]c(=O)[n-]c1=O ZINC000137083019 568738460 /nfs/dbraw/zinc/73/84/60/568738460.db2.gz YBCMDSFRPBEEJK-DJKKODMXSA-N -2 3 446.507 3.043 50 10 IGCAHL CCOc1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccccc3)C2=O)cc(Br)c1[O-] ZINC000013896219 535658806 /nfs/dbraw/zinc/65/88/06/535658806.db2.gz FMBBWTNLVMUDTR-JYRVWZFOSA-N -2 3 431.242 3.220 50 10 IGCAHL COC(=O)c1c(C)sc(-c2c(-c3ccc(C)cc3)nc3n(C)c(=O)[nH]c([O-])c2-3)c1[O-] ZINC000046009353 557019768 /nfs/dbraw/zinc/01/97/68/557019768.db2.gz STKPGZSGROCJRR-UHFFFAOYSA-N -2 3 425.466 3.059 50 10 IGCAHL COC(=O)c1c(C)sc(-c2c(-c3cccc(Cl)c3)nc3n(C)c(=O)[nH]c([O-])c2-3)c1[O-] ZINC000008674003 562961340 /nfs/dbraw/zinc/96/13/40/562961340.db2.gz HEPRVZYGLZYOST-UHFFFAOYSA-N -2 3 445.884 3.404 50 10 IGCAHL CCc1ccc(-c2nc3n(C)c(=O)[nH]c([O-])c-3c2-c2sc(C)c(C(=O)OC)c2[O-])cc1 ZINC000008674012 562961351 /nfs/dbraw/zinc/96/13/51/562961351.db2.gz PBPMBOWXWKOFRJ-UHFFFAOYSA-N -2 3 439.493 3.313 50 10 IGCAHL COc1ccc(S(=O)(=O)[N-]c2ccc([N-]S(=O)(=O)c3ccc(F)cc3)cc2)cc1 ZINC000009877442 562977714 /nfs/dbraw/zinc/97/77/14/562977714.db2.gz XHDYCXJWQMQSDD-UHFFFAOYSA-N -2 3 436.486 3.436 50 10 IGCAHL O=S(=O)([N-]c1ccccc1)c1ccc([N-]S(=O)(=O)c2cccc3nsnc32)cc1 ZINC000016400471 556605488 /nfs/dbraw/zinc/60/54/88/556605488.db2.gz PPOGLLPHRPIDKF-UHFFFAOYSA-N -2 3 446.535 3.293 50 10 IGCAHL CCOc1cc(/C=C2/SC(=S)N(CCC(=O)[O-])C2=O)cc(Br)c1[O-] ZINC000033556318 568938930 /nfs/dbraw/zinc/93/89/30/568938930.db2.gz XRZAYMGEHGHAKW-YRNVUSSQSA-N -2 3 432.317 3.229 50 10 IGCAHL COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccccc3C)C2=O)cc(Br)c1[O-] ZINC000001192545 132239065 /nfs/dbraw/zinc/23/90/65/132239065.db2.gz UHFHPFJNDSBDPQ-KPKJPENVSA-N -2 3 431.242 3.138 50 10 IGCAHL CCOc1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccccc3F)C2=O)cc(Br)c1[O-] ZINC000015837518 556555928 /nfs/dbraw/zinc/55/59/28/556555928.db2.gz XGJWAFPDEDAWEU-XFFZJAGNSA-N -2 3 449.232 3.359 50 10 IGCAHL O=C1[C@@H]2C(=C([O-])N1c1ccc(F)cc1)ON(c1ccccc1)[C@@H]2c1cc([N+](=O)[O-])ccc1[O-] ZINC000138612328 556719547 /nfs/dbraw/zinc/71/95/47/556719547.db2.gz CXIGYYIIAPOMCB-PWRODBHTSA-N -2 3 449.394 3.491 50 10 IGCAHL COc1ccc(S(=O)(=O)[N-]c2cc(S(=O)(=O)c3ccccc3)c([O-])cc2C)cc1 ZINC000003620758 562936862 /nfs/dbraw/zinc/93/68/62/562936862.db2.gz UDHZEAXIQZFASG-UHFFFAOYSA-N -2 3 433.507 3.343 50 10 IGCAHL COc1ccc(S(=O)(=O)c2cc([N-]S(=O)(=O)c3ccccc3)c(C)cc2[O-])cc1 ZINC000003620765 568751819 /nfs/dbraw/zinc/75/18/19/568751819.db2.gz JVZAVKIHNDMAIZ-UHFFFAOYSA-N -2 3 433.507 3.343 50 10 IGCAHL COC(=O)c1c(C)sc(-c2c(-c3ccc(Cl)cc3)nc3[nH]c(=O)[nH]c([O-])c2-3)c1[O-] ZINC000020897039 521758323 /nfs/dbraw/zinc/75/83/23/521758323.db2.gz AFNXDPWZKFUPAA-UHFFFAOYSA-N -2 3 431.857 3.394 50 10 IGCAHL COC(=O)c1c(C)sc(-c2c(-c3ccc(C)c(C)c3)nc3n(C)c(=O)[nH]c([O-])c2-3)c1[O-] ZINC000046027879 557024018 /nfs/dbraw/zinc/02/40/18/557024018.db2.gz FRIXKBXGOCVEMG-UHFFFAOYSA-N -2 3 439.493 3.368 50 10 IGCAHL O=C([O-])CSc1cc([N-]S(=O)(=O)c2ccc(C(=O)[O-])cc2)c2ccccc2c1[O-] ZINC000001926256 562925467 /nfs/dbraw/zinc/92/54/67/562925467.db2.gz CIERPRDYPKVDJO-UHFFFAOYSA-N -4 3 433.463 3.221 50 10 IGCAHL COc1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(C)cc3)C2=O)cc(Br)c1[O-] ZINC000000716419 132229574 /nfs/dbraw/zinc/22/95/74/132229574.db2.gz BAVSZYYABVGSQU-NTUHNPAUSA-N -2 3 447.310 3.303 50 10 IGCAHL CCOc1cccc(N2C(=O)/C(=C/c3cc(Cl)c([O-])c(OC)c3)C(=O)[N-]C2=S)c1 ZINC000000852829 556721992 /nfs/dbraw/zinc/72/19/92/556721992.db2.gz IGJRLZQHZGJYBV-VGOFMYFVSA-N -2 3 432.885 3.284 50 10 IGCAHL Cc1cc(S(=O)(=O)[O-])ccc1NN=C1C=C(S(=O)(=O)[O-])c2cccc([O-])c2C1=O ZINC000257347523 569263097 /nfs/dbraw/zinc/26/30/97/569263097.db2.gz KDPMZCPWKPCERU-UHFFFAOYSA-N -3 3 438.439 3.468 50 10 IGCAHL COc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(O)cc3)C2=O)cc(Br)c1[O-] ZINC000038166842 569462223 /nfs/dbraw/zinc/46/22/23/569462223.db2.gz VUUAOXHDVBXANI-SDQBBNPISA-N -2 3 433.214 3.376 50 10 IGCAHL COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3cccc(C)c3)C2=O)cc(Br)c1[O-] ZINC000001192784 132239012 /nfs/dbraw/zinc/23/90/12/132239012.db2.gz YZNFFIKBLIQPDY-NTUHNPAUSA-N -2 3 431.242 3.138 50 10 IGCAHL Cc1noc(C)c1S(=O)(=O)[N-]c1ccc([N-]S(=O)(=O)c2ccc(F)cc2)cc1 ZINC000012508350 526557143 /nfs/dbraw/zinc/55/71/43/526557143.db2.gz RAQRCKBIYDDBAG-UHFFFAOYSA-N -2 3 425.463 3.032 50 10 IGCAHL CCn1cc(S(=O)(=O)[N-]c2ccc([N-]S(=O)(=O)c3ccc(C)cc3)cc2)c(C)n1 ZINC000017098986 556664017 /nfs/dbraw/zinc/66/40/17/556664017.db2.gz NXOJXQRNABPJGH-UHFFFAOYSA-N -2 3 434.543 3.121 50 10 IGCAHL CCc1ccc(-c2nc3[nH]c(=O)[nH]c([O-])c-3c2-c2sc(C)c(C(=O)OC)c2[O-])cc1 ZINC000020897060 523853303 /nfs/dbraw/zinc/85/33/03/523853303.db2.gz VCJGPYHBCFVYTI-UHFFFAOYSA-N -2 3 425.466 3.303 50 10 IGCAHL CC(C)OC(=O)C(=C([O-])C(F)(F)F)c1cc([N-]S(=O)(=O)c2ccccc2)ccc1O ZINC000006023549 556072504 /nfs/dbraw/zinc/07/25/04/556072504.db2.gz ZUMZXEVHBYNITP-MRXNPFEDSA-N -2 3 445.415 3.360 50 10 IGCAHL O=C1[C@H]2C(=C([O-])N1c1ccc(F)cc1)ON(c1ccccc1)[C@@H]2c1cc([N+](=O)[O-])ccc1[O-] ZINC000013514547 556511509 /nfs/dbraw/zinc/51/15/09/556511509.db2.gz CXIGYYIIAPOMCB-NJDAHSKKSA-N -2 3 449.394 3.491 50 10 IGCAHL COC(=O)c1c(C)sc(-c2c(-c3cccc(Cl)c3)nc3[nH]c(=O)[nH]c([O-])c2-3)c1[O-] ZINC000046009304 557019857 /nfs/dbraw/zinc/01/98/57/557019857.db2.gz UUZMAPZQBKPYPF-UHFFFAOYSA-N -2 3 431.857 3.394 50 10 IGCAHL COc1cc(/C=C2/C(=O)[N-]N(c3ccc(F)c(Cl)c3)C2=O)cc(Br)c1[O-] ZINC000015659902 556541621 /nfs/dbraw/zinc/54/16/21/556541621.db2.gz RLKYWCSIOPUTBW-WMZJFQQLSA-N -2 3 441.640 3.417 50 10 IGCAHL CCOC(=O)c1c(C)sc(-c2c(-c3ccc(C)cc3)nc3[nH]c(=O)[nH]c([O-])c2-3)c1[O-] ZINC000046009338 557019755 /nfs/dbraw/zinc/01/97/55/557019755.db2.gz UOSWAVVCPSSZTE-UHFFFAOYSA-N -2 3 425.466 3.439 50 10 IGCAHL Cc1[n-]n(-c2ccc(Br)cc2C)c(=O)c1C=Nc1ccc2c(c1)C(=O)[N-]C2=O ZINC000095471606 569372048 /nfs/dbraw/zinc/37/20/48/569372048.db2.gz RLOOQTNLXUKURQ-SXGWCWSVSA-N -2 3 439.269 3.360 50 10 IGCAHL COC(=O)c1c(C)sc(-c2c(-c3ccc(Cl)s3)nc3[nH]c(=O)[nH]c([O-])c2-3)c1[O-] ZINC000046009361 557019788 /nfs/dbraw/zinc/01/97/88/557019788.db2.gz XMIORSWCYUDYIT-UHFFFAOYSA-N -2 3 437.886 3.456 50 10 IGCAHL O=C1[C@H]2C(=C([O-])N1c1ccc(F)cc1)ON(c1ccccc1)[C@H]2c1cc([N+](=O)[O-])ccc1[O-] ZINC000013514549 556511389 /nfs/dbraw/zinc/51/13/89/556511389.db2.gz CXIGYYIIAPOMCB-QHAWAJNXSA-N -2 3 449.394 3.491 50 10 IGCAHL O=C1[C@@H]2C(=C([O-])N1c1ccc(F)cc1)ON(c1ccccc1)[C@H]2c1cc([N+](=O)[O-])ccc1[O-] ZINC000102731409 557371515 /nfs/dbraw/zinc/37/15/15/557371515.db2.gz CXIGYYIIAPOMCB-PCCBWWKXSA-N -2 3 449.394 3.491 50 10 IGCAHL CCOc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(F)cc3)C2=O)cc(Br)c1[O-] ZINC000009260037 535659022 /nfs/dbraw/zinc/65/90/22/535659022.db2.gz VENZUHWOXRWBIW-NTUHNPAUSA-N -2 3 449.232 3.359 50 10 IGCAHL COc1ccc(S(=O)(=O)[N-]c2cc(C)c([O-])c(S(=O)(=O)c3ccccc3)c2)cc1 ZINC000003620716 562936869 /nfs/dbraw/zinc/93/68/69/562936869.db2.gz HKDMOZFCKKPGOC-UHFFFAOYSA-N -2 3 433.507 3.343 50 10 IGCAHL COc1cc(C=C2SC(=S)[N-]C2=O)c(Br)c(Br)c1[O-] ZINC000001193585 568736841 /nfs/dbraw/zinc/73/68/41/568736841.db2.gz BNELWBBQZRXBBD-ZZXKWVIFSA-N -2 3 425.123 3.415 50 10 IGCAHL Cc1ccc(N2[N-]C(=O)/C(=C/c3ccc(-c4ccc5c(c4)C(=O)[N-]C5=O)o3)C2=O)cc1Cl ZINC000006859700 556106485 /nfs/dbraw/zinc/10/64/85/556106485.db2.gz BAMBZOKPMNUEFY-YVLHZVERSA-N -2 3 447.834 3.253 50 10 IGCAHL CCc1ccccc1N1C(=O)[N-]C(=O)C(=Cc2cc(Br)c([O-])c(OC)c2)C1=O ZINC000015837603 557467914 /nfs/dbraw/zinc/46/79/14/557467914.db2.gz XCNARNFPVGWJCH-JYRVWZFOSA-N -2 3 445.269 3.392 50 10 IGCAHL Cc1oc2c(ccc([O-])c2CN2CCC[C@H]2C(=O)[O-])c(=O)c1-c1ccc2c(c1)OCCO2 ZINC000009361126 569525844 /nfs/dbraw/zinc/52/58/44/569525844.db2.gz HXBCRKHZFRXGCI-KRWDZBQOSA-N -2 3 437.448 3.294 50 10 IGCAHL CCOC(=O)c1c(C)sc(-c2c(-c3ccc(F)cc3)nc3[nH]c(=O)[nH]c([O-])c2-3)c1[O-] ZINC000012413797 521403599 /nfs/dbraw/zinc/40/35/99/521403599.db2.gz YDSWSLBSGRVLSU-UHFFFAOYSA-N -2 3 429.429 3.270 50 10 IGCAHL CC1=NN(c2ccc(C(=O)[O-])cc2)C(=O)/C1=C\c1ccc(-c2ccc3c(c2)C(=O)[N-]C3=O)o1 ZINC000100147534 556580264 /nfs/dbraw/zinc/58/02/64/556580264.db2.gz OYACSVJNILASJR-WQRHYEAKSA-N -2 3 441.399 3.335 50 10 IGCAHL COc1cc(/C=C2\C(=O)[N-]N(c3ccc(F)c(Cl)c3)C2=O)cc(Br)c1[O-] ZINC000033406169 557334499 /nfs/dbraw/zinc/33/44/99/557334499.db2.gz RLKYWCSIOPUTBW-ONNFQVAWSA-N -2 3 441.640 3.417 50 10 IGCAHL COC(=O)C[C@@H](c1ccnn1C)c1c(=O)c(O)c([O-])c2c([O-])cc(-c3ccccc3)oc1-2 ZINC000096221270 569386883 /nfs/dbraw/zinc/38/68/83/569386883.db2.gz NHQOFFCYTVQNJM-ZDUSSCGKSA-N -2 3 436.420 3.005 50 10 IGCAHL COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3cc(C)ccc3C)C2=O)cc(Br)c1[O-] ZINC000001177124 132238479 /nfs/dbraw/zinc/23/84/79/132238479.db2.gz GAJHKMVHSRSARL-NTUHNPAUSA-N -2 3 445.269 3.447 50 10 IGCAHL COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C)cc3)C2=O)cc(Br)c1[O-] ZINC000001192689 132239005 /nfs/dbraw/zinc/23/90/05/132239005.db2.gz WREOMEISHWCEEO-NTUHNPAUSA-N -2 3 431.242 3.138 50 10 IGCAHL CCOC(=O)c1c(C)sc(-c2c(-c3ccc(F)cc3)nc3n(C)c(=O)[nH]c([O-])c2-3)c1[O-] ZINC000012413798 521404318 /nfs/dbraw/zinc/40/43/18/521404318.db2.gz FEAJWXXUCUIVPY-UHFFFAOYSA-N -2 3 443.456 3.280 50 10 IGCAHL COc1ccc(S(=O)(=O)[N-]c2ccc([N-]S(=O)(=O)c3ccc(OC)cc3)cc2)cc1 ZINC000001213666 555683086 /nfs/dbraw/zinc/68/30/86/555683086.db2.gz GTIPSFWDUFHOOK-UHFFFAOYSA-N -2 3 448.522 3.305 50 10 IGCAHL