smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc(N=Cc2c(=O)n(-c3ccccc3)[n-]c2C(F)(F)F)cc1 ZINC000100942900 563982887 /nfs/dbraw/zinc/98/28/87/563982887.db2.gz RAHHNLDXZDVIQD-PTNGSMBKSA-N -1 1 345.324 4.256 50 10 EICAMM Cc1[n-]n(-c2ccccc2)c(=S)c1C=Nc1ccccc1[N+](=O)[O-] ZINC000105363813 564025105 /nfs/dbraw/zinc/02/51/05/564025105.db2.gz YKGOQTCBFWJBPT-SDNWHVSQSA-N -1 1 338.392 4.114 50 10 EICAMM CC(=O)c1ccc(N=Cc2c(C)[n-]n(-c3ccc(C)c(C)c3)c2=O)cc1 ZINC000095481265 564141579 /nfs/dbraw/zinc/14/15/79/564141579.db2.gz GJHUXNNOWZPJNQ-UDWIEESQSA-N -1 1 347.418 4.225 50 10 EICAMM Cc1cc(C=C2SC(=S)[N-]C2=O)c(C)n1-c1cc(C)cc(C)c1 ZINC000013785557 563723254 /nfs/dbraw/zinc/72/32/54/563723254.db2.gz JFNZQSOKUSBKRP-SXGWCWSVSA-N -1 1 342.489 4.200 50 10 EICAMM O=C1[N-]C(=S)S/C1=C\c1c2ccccc2[nH]c1-c1ccccc1 ZINC000004713689 563965996 /nfs/dbraw/zinc/96/59/96/563965996.db2.gz HGGBOQNUNSXPOZ-GDNBJRDFSA-N -1 1 336.441 4.324 50 10 EICAMM Cc1oc2c(ccc([O-])c2CN(C)C)c(=O)c1-c1ccccc1Cl ZINC000019884312 202025418 /nfs/dbraw/zinc/02/54/18/202025418.db2.gz UNOVPCUMEUXBHM-UHFFFAOYSA-N -1 1 343.810 4.189 50 10 EICAMM O=S(=O)([N-]c1ccc(O)c2ccccc12)c1cccc2ccccc21 ZINC000000575946 563350810 /nfs/dbraw/zinc/35/08/10/563350810.db2.gz JLCBNJAVTYPOHV-UHFFFAOYSA-N -1 1 349.411 4.499 50 10 EICAMM Cc1cccc(COc2cccc(C=C3SC(=S)[N-]C3=O)c2)c1 ZINC000013899570 563729055 /nfs/dbraw/zinc/72/90/55/563729055.db2.gz PZRKFHROQASFGL-YBEGLDIGSA-N -1 1 341.457 4.063 50 10 EICAMM Cc1ccccc1COc1cccc(C=C2SC(=S)[N-]C2=O)c1 ZINC000015856495 563796235 /nfs/dbraw/zinc/79/62/35/563796235.db2.gz SOBWJAMALJCSBS-MHWRWJLKSA-N -1 1 341.457 4.063 50 10 EICAMM CCCCn1c(C)c2c(c1C)C=CC(=C1SC(=S)[N-]C1=O)C=C2 ZINC000685944490 564051410 /nfs/dbraw/zinc/05/14/10/564051410.db2.gz RPMNVHMGJKVTQR-UHFFFAOYSA-N -1 1 344.505 4.347 50 10 EICAMM Cc1cccc(COc2ccc(C=C3SC(=S)[N-]C3=O)cc2)c1 ZINC000001181060 563377649 /nfs/dbraw/zinc/37/76/49/563377649.db2.gz AYIRSLWTXZIWFY-MHWRWJLKSA-N -1 1 341.457 4.063 50 10 EICAMM Cc1ccc(COc2cccc(C=C3SC(=S)[N-]C3=O)c2)cc1 ZINC000015769470 563792252 /nfs/dbraw/zinc/79/22/52/563792252.db2.gz FELDFKKJTMONQX-YBEGLDIGSA-N -1 1 341.457 4.063 50 10 EICAMM COc1cc(/C=C2\SC(c3ccccc3)=NC2=O)cc(Cl)c1[O-] ZINC000012418339 563660509 /nfs/dbraw/zinc/66/05/09/563660509.db2.gz BTIAAMWQYVYEFI-ZROIWOOFSA-N -1 1 345.807 4.115 50 10 EICAMM O=c1c(C=Nc2ccc(F)cc2)c(C(F)(F)F)[n-]n1-c1ccccc1 ZINC000100072005 563982093 /nfs/dbraw/zinc/98/20/93/563982093.db2.gz MEVWASOCXAAMNV-UVTDQMKNSA-N -1 1 349.287 4.087 50 10 EICAMM Cc1cc(C=C2SC(=S)[N-]C2=O)c(C)n1-c1ccc(Cl)cc1 ZINC000002303776 563428779 /nfs/dbraw/zinc/42/87/79/563428779.db2.gz PDBJVAFYFYFLKK-RIYZIHGNSA-N -1 1 348.880 4.236 50 10 EICAMM Cc1cc(C=C2SC(=S)[N-]C2=O)c(C)n1-c1ccc(C)c(C)c1 ZINC000015723673 563791119 /nfs/dbraw/zinc/79/11/19/563791119.db2.gz ODRZKEZNAYYEBF-SXGWCWSVSA-N -1 1 342.489 4.200 50 10 EICAMM Cc1cccc(COc2cccc(C=C3SC(=S)[N-]C3=O)c2)c1 ZINC000001182538 563377690 /nfs/dbraw/zinc/37/76/90/563377690.db2.gz PZRKFHROQASFGL-MHWRWJLKSA-N -1 1 341.457 4.063 50 10 EICAMM CC(C)Sc1cccc(Cl)c1C=C1SC(=S)[N-]C1=O ZINC000588561656 1027790184 /nfs/dbraw/zinc/79/01/84/1027790184.db2.gz QVPSKSNOWYSOAC-IZZDOVSWSA-N -1 1 329.899 4.329 50 10 EICAMM Cc1cccc(COc2ccccc2C=C2SC(=S)[N-]C2=O)c1 ZINC000001179648 563377700 /nfs/dbraw/zinc/37/77/00/563377700.db2.gz BBXBMBDPYRFUML-MHWRWJLKSA-N -1 1 341.457 4.063 50 10 EICAMM CCc1ccc(-n2c(C)cc(C=C3SC(=S)[N-]C3=O)c2C)cc1 ZINC000013810263 563724159 /nfs/dbraw/zinc/72/41/59/563724159.db2.gz YAHKNGWXAVVUBR-YBEGLDIGSA-N -1 1 342.489 4.145 50 10 EICAMM [O-]c1c(Br)cccc1CNc1cncc2ccccc21 ZINC000097022125 218918061 /nfs/dbraw/zinc/91/80/61/218918061.db2.gz DEESNNJBJJWROC-UHFFFAOYSA-N -1 1 329.197 4.315 50 10 EICAMM Cc1cc(C=C2SC(=S)[N-]C2=O)c(C)n1-c1cccc(Cl)c1 ZINC000014011292 563735268 /nfs/dbraw/zinc/73/52/68/563735268.db2.gz UPOGZXABQLMYAM-AUWJEWJLSA-N -1 1 348.880 4.236 50 10 EICAMM Cc1ccccc1COc1cccc(C=C2SC(=S)[N-]C2=O)c1 ZINC000001182142 564056259 /nfs/dbraw/zinc/05/62/59/564056259.db2.gz SOBWJAMALJCSBS-YBEGLDIGSA-N -1 1 341.457 4.063 50 10 EICAMM O=C1[N-]C(=S)S/C1=C\c1ccc(SCc2ccccc2)o1 ZINC000005028568 210366759 /nfs/dbraw/zinc/36/67/59/210366759.db2.gz JUBSBNHJSGDWLF-WQLSENKSSA-N -1 1 333.459 4.061 50 10 EICAMM O=S(=O)([N-]c1cc(Cl)c(O)c2ccccc12)c1cccs1 ZINC000000207306 563988451 /nfs/dbraw/zinc/98/84/51/563988451.db2.gz HUWAMJAMAUCVCJ-UHFFFAOYSA-N -1 1 339.825 4.061 50 10 EICAMM O=C1[N-]C(=S)S/C1=C\c1ccc(F)c(Oc2ccccc2)c1 ZINC000004679497 210244782 /nfs/dbraw/zinc/24/47/82/210244782.db2.gz OWNIOTCFLQSDQO-ZROIWOOFSA-N -1 1 331.393 4.107 50 10 EICAMM CC(C)c1ccc(S(=O)(=O)[N-]c2ccc(O)c3ccccc23)cc1 ZINC000000073775 258047529 /nfs/dbraw/zinc/04/75/29/258047529.db2.gz ZNMJBSHFACRGMV-UHFFFAOYSA-N -1 1 341.432 4.470 50 10 EICAMM Cc1cc(C=C2SC(=S)[N-]C2=O)c(C)n1-c1cccc(Cl)c1 ZINC000001210629 563379605 /nfs/dbraw/zinc/37/96/05/563379605.db2.gz UPOGZXABQLMYAM-VGOFMYFVSA-N -1 1 348.880 4.236 50 10 EICAMM CCN1c2ccc(C=C3SC(=S)[N-]C3=O)cc2C(C)=CC1(C)C ZINC000001228858 564060264 /nfs/dbraw/zinc/06/02/64/564060264.db2.gz KFXFWGZNCSXIIP-OQLLNIDSSA-N -1 1 344.505 4.197 50 10 EICAMM Cc1ccc(S(=O)(=O)[N-]c2c3ccccc3nc3ccccc32)cc1 ZINC000004662708 210240311 /nfs/dbraw/zinc/24/03/11/210240311.db2.gz QLDHSCAIZKDCET-UHFFFAOYSA-N -1 1 348.427 4.497 50 10 EICAMM CC(C)(C)c1cc(C=C2SC(=S)[N-]C2=O)cc(C(C)(C)C)c1O ZINC000001436900 209749751 /nfs/dbraw/zinc/74/97/51/209749751.db2.gz WBDPSYDYYOULLK-UKTHLTGXSA-N -1 1 349.521 4.476 50 10 EICAMM O=S(=O)([N-]c1ccc(O)c2ccccc12)c1ccc2ccccc2c1 ZINC000000048539 209389530 /nfs/dbraw/zinc/38/95/30/209389530.db2.gz KLZBAALATNLLOK-UHFFFAOYSA-N -1 1 349.411 4.499 50 10 EICAMM Cc1cccc(COc2ccccc2C=C2SC(=S)[N-]C2=O)c1 ZINC000013943558 211658929 /nfs/dbraw/zinc/65/89/29/211658929.db2.gz BBXBMBDPYRFUML-YBEGLDIGSA-N -1 1 341.457 4.063 50 10 EICAMM Cc1ccc(N=Cc2c(=O)n(-c3ccccc3)[n-]c2C(F)(F)F)cc1 ZINC000001797817 563412475 /nfs/dbraw/zinc/41/24/75/563412475.db2.gz RAHHNLDXZDVIQD-RVDMUPIBSA-N -1 1 345.324 4.256 50 10 EICAMM CC(C)Sc1cccc(Cl)c1C=C1SC(=S)[N-]C1=O ZINC000170605434 1037222115 /nfs/dbraw/zinc/22/21/15/1037222115.db2.gz QVPSKSNOWYSOAC-WDZFZDKYSA-N -1 1 329.899 4.329 50 10 EICAMM O=C1[N-]C(=O)C(=CC2=CC(=NNc3ccccc3)C=CC2=O)S1 ZINC000100469269 219099616 /nfs/dbraw/zinc/09/96/16/219099616.db2.gz FWGNIJGEUMAROS-QEDPKASPSA-N -1 1 325.349 4.132 50 10 EICAMM CCc1ccccc1-n1c(C)cc(C=C2SC(=S)[N-]C2=O)c1C ZINC000001177101 563377653 /nfs/dbraw/zinc/37/76/53/563377653.db2.gz UKBMWAHBLJFZBJ-MHWRWJLKSA-N -1 1 342.489 4.145 50 10 EICAMM CCN1c2ccc(C=C3SC(=S)[N-]C3=O)cc2C(C)=CC1(C)C ZINC000013478009 563699646 /nfs/dbraw/zinc/69/96/46/563699646.db2.gz KFXFWGZNCSXIIP-DHDCSXOGSA-N -1 1 344.505 4.197 50 10 EICAMM Cc1cc(C=C2SC(=O)[N-]C2=O)c(C)n1-c1ccc(Cl)cc1 ZINC000013601402 563703678 /nfs/dbraw/zinc/70/36/78/563703678.db2.gz LHUUGTIADJVUDI-ZSOIEALJSA-N -1 1 332.812 4.071 50 10 EICAMM Cc1ccc(S(=O)(=O)Nc2cc(C)c([O-])c(Cl)c2Cl)cc1 ZINC000000036974 563968388 /nfs/dbraw/zinc/96/83/88/563968388.db2.gz KMWCRBMMRDSSJP-UHFFFAOYSA-N -1 1 346.235 4.117 50 10 EICAMM Cc1[n-]n(-c2ccccc2)c(=S)c1C=Nc1ccccc1[N+](=O)[O-] ZINC000013590625 564111827 /nfs/dbraw/zinc/11/18/27/564111827.db2.gz YKGOQTCBFWJBPT-KAMYIIQDSA-N -1 1 338.392 4.114 50 10 EICAMM O=C1[N-]C(=S)S/C1=C/c1ccc(-c2ccc(F)c(Cl)c2)o1 ZINC000002307391 564132115 /nfs/dbraw/zinc/13/21/15/564132115.db2.gz INMNXYZGGLVPKJ-WUXMJOGZSA-N -1 1 339.800 4.228 50 10 EICAMM O=C1[N-]C(=S)S/C1=C/c1ccc(-c2nc3ccccc3s2)o1 ZINC000002437424 1047053723 /nfs/dbraw/zinc/05/37/23/1047053723.db2.gz SMECZWFCPJDBIE-KPKJPENVSA-N -1 1 344.442 4.045 50 10 EICAMM Cc1cc(C=C2SC(=O)[N-]C2=O)c(C)n1-c1cccc(C)c1C ZINC000013810065 563724115 /nfs/dbraw/zinc/72/41/15/563724115.db2.gz DMNRJKYJTGJZFA-SXGWCWSVSA-N -1 1 326.421 4.035 50 10 EICAMM O=C1[N-]C(=O)C(=CC2=CC(=NNc3ccccc3)C=CC2=O)S1 ZINC000018212803 564018871 /nfs/dbraw/zinc/01/88/71/564018871.db2.gz FWGNIJGEUMAROS-VJUOCIDTSA-N -1 1 325.349 4.132 50 10 EICAMM C[C@H](Oc1ccc(C=C2SC(=S)[N-]C2=O)cc1)c1ccccc1 ZINC000003902977 210089309 /nfs/dbraw/zinc/08/93/09/210089309.db2.gz CRMQYHQSQILFOB-JASJWYONSA-N -1 1 341.457 4.315 50 10 EICAMM Cc1cc(C=C2SC(=O)[N-]C2=O)c(C)n1-c1cc(C)cc(C)c1 ZINC000005128574 210395938 /nfs/dbraw/zinc/39/59/38/210395938.db2.gz ATDDXTPIVHCVOH-SXGWCWSVSA-N -1 1 326.421 4.035 50 10 EICAMM O=C1[N-]C(=S)S/C1=C\c1ccccc1Sc1ccccc1 ZINC000001084288 564054323 /nfs/dbraw/zinc/05/43/23/564054323.db2.gz JKMZRSXVUSYMEQ-UVTDQMKNSA-N -1 1 329.471 4.327 50 10 EICAMM CC(=O)c1ccc(N=Cc2c(C)[n-]n(-c3ccc(C)c(C)c3)c2=O)cc1 ZINC000015134069 563778691 /nfs/dbraw/zinc/77/86/91/563778691.db2.gz GJHUXNNOWZPJNQ-NDENLUEZSA-N -1 1 347.418 4.225 50 10 EICAMM Cc1cc(C([O-])(C(F)(F)F)C(F)(F)F)c(C)n1-c1ccccc1 ZINC000003193488 564155853 /nfs/dbraw/zinc/15/58/53/564155853.db2.gz PKRCADOWCMQZBJ-UHFFFAOYSA-N -1 1 337.263 4.406 50 10 EICAMM CC(C)COc1ccc(C=C2SC(=S)[N-]C2=O)c2ccccc12 ZINC000013371810 563697045 /nfs/dbraw/zinc/69/70/45/563697045.db2.gz RUWRGCBVNSGDSC-SXGWCWSVSA-N -1 1 343.473 4.363 50 10 EICAMM C[C@@H](Oc1ccc(C=C2SC(=S)[N-]C2=O)cc1)c1ccccc1 ZINC000003902978 210088596 /nfs/dbraw/zinc/08/85/96/210088596.db2.gz CRMQYHQSQILFOB-PILJQMSFSA-N -1 1 341.457 4.315 50 10 EICAMM CCc1cc2c(=O)c(-c3ccccc3)c(C)oc2c(CN(C)C)c1[O-] ZINC000000396040 563304812 /nfs/dbraw/zinc/30/48/12/563304812.db2.gz YDARMKXGMVUJBZ-UHFFFAOYSA-N -1 1 337.419 4.098 50 10 EICAMM CCc1ccc(-n2c(C)cc(C=C3SC(=S)[N-]C3=O)c2C)cc1 ZINC000001211840 563379623 /nfs/dbraw/zinc/37/96/23/563379623.db2.gz YAHKNGWXAVVUBR-MHWRWJLKSA-N -1 1 342.489 4.145 50 10 EICAMM Cc1cc(C=C2SC(=O)[N-]C2=O)c(C)n1-c1ccc(C)c(C)c1 ZINC000015218825 563780450 /nfs/dbraw/zinc/78/04/50/563780450.db2.gz LBILVRNXTYBUGB-SXGWCWSVSA-N -1 1 326.421 4.035 50 10 EICAMM COc1cc(/C=C2/SC(c3ccccc3)=NC2=O)cc(Cl)c1[O-] ZINC000000115745 563986693 /nfs/dbraw/zinc/98/66/93/563986693.db2.gz BTIAAMWQYVYEFI-NTEUORMPSA-N -1 1 345.807 4.115 50 10 EICAMM Cc1ccc(-c2ccc(C=C3SC(=S)[N-]C3=O)o2)cc1Cl ZINC000013894731 563728740 /nfs/dbraw/zinc/72/87/40/563728740.db2.gz BPMQJIVJFYOCHP-QPEQYQDCSA-N -1 1 335.837 4.397 50 10 EICAMM O=C1[N-]C(=S)S/C1=C\c1ccc(-c2nc3ccccc3s2)o1 ZINC000002439112 563432441 /nfs/dbraw/zinc/43/24/41/563432441.db2.gz SMECZWFCPJDBIE-GHXNOFRVSA-N -1 1 344.442 4.045 50 10 EICAMM Cc1cc(C=C2SC(=O)[N-]C2=O)c(C)n1-c1ccc(C)c(C)c1 ZINC000001053752 563370816 /nfs/dbraw/zinc/37/08/16/563370816.db2.gz LBILVRNXTYBUGB-CXUHLZMHSA-N -1 1 326.421 4.035 50 10 EICAMM Cc1cc(C=C2SC(=O)[N-]C2=O)c(C)n1-c1ccc(C)cc1C ZINC000013802250 563724080 /nfs/dbraw/zinc/72/40/80/563724080.db2.gz WUSHVCXWVUDKHR-SXGWCWSVSA-N -1 1 326.421 4.035 50 10 EICAMM Cc1oc2c(ccc([O-])c2CN(C)C)c(=O)c1-c1ccc(Cl)cc1 ZINC000020438567 212129236 /nfs/dbraw/zinc/12/92/36/212129236.db2.gz UDWXFONPFWNBGP-UHFFFAOYSA-N -1 1 343.810 4.189 50 10 biogenic EICAMM Cc1ccccc1COc1ccc(C=C2SC(=S)[N-]C2=O)cc1 ZINC000013943855 211659657 /nfs/dbraw/zinc/65/96/57/211659657.db2.gz VPPRNJBPJRGMLI-YBEGLDIGSA-N -1 1 341.457 4.063 50 10 EICAMM Cc1ccc(Cl)cc1-c1ccc(C=C2SC(=S)[N-]C2=O)o1 ZINC000000974526 563366735 /nfs/dbraw/zinc/36/67/35/563366735.db2.gz QGOXWWBKRXUNRL-NTUHNPAUSA-N -1 1 335.837 4.397 50 10 EICAMM O=c1c(C=Nc2ccc(F)cc2)c(C(F)(F)F)[n-]n1-c1ccccc1 ZINC000102878274 564020899 /nfs/dbraw/zinc/02/08/99/564020899.db2.gz MEVWASOCXAAMNV-GXDHUFHOSA-N -1 1 349.287 4.087 50 10 EICAMM CCOC(=O)c1c(C)oc2cc(Sc3ccccc3)c(O)c([O-])c21 ZINC000000478514 564013198 /nfs/dbraw/zinc/01/31/98/564013198.db2.gz SNNGDCZBDXHPIL-UHFFFAOYSA-N -1 1 344.388 4.480 50 10 EICAMM Cc1cc(C(=O)NC(C)C)ccc1NCc1cccc(Cl)c1[O-] ZINC000225512833 564047428 /nfs/dbraw/zinc/04/74/28/564047428.db2.gz NGLOQNPPOLLTAW-UHFFFAOYSA-N -1 1 332.831 4.104 50 10 EICAMM Cc1cc(C=C2SC(=S)[N-]C2=O)c(C)n1-c1ccc(C)c(C)c1 ZINC000001207061 564056435 /nfs/dbraw/zinc/05/64/35/564056435.db2.gz ODRZKEZNAYYEBF-CXUHLZMHSA-N -1 1 342.489 4.200 50 10 EICAMM