smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc(C)n1-c1ccccc1[S-] ZINC000000162594 344582079 /nfs/dbraw/zinc/58/20/79/344582079.db2.gz OGEOJIHNOVMYNM-UHFFFAOYSA-N -1 0 203.310 3.383 10 10 BGCERM COC(=O)c1sc2cc(Cl)ccc2c1[O-] ZINC000000167689 342678923 /nfs/dbraw/zinc/67/89/23/342678923.db2.gz KCZUOINFDZHETR-UHFFFAOYSA-N -1 0 242.683 3.047 10 10 BGCERM [O-]c1c(O)c(Cl)cc(Cl)c1Cl ZINC000002010703 229249499 /nfs/dbraw/zinc/24/94/99/229249499.db2.gz LZHZRJKVYOHNTJ-UHFFFAOYSA-N -1 0 213.447 3.058 10 10 in-vitro BGCERM Cc1cc(CC(=O)[O-])c(C)n1-c1cccc(C)c1 ZINC000003630647 178999728 /nfs/dbraw/zinc/99/97/28/178999728.db2.gz MFJQRRNCZHIPCH-UHFFFAOYSA-N -1 0 243.306 3.030 10 10 BGCERM Cc1cc(/C=C\C(=O)[O-])c(C)n1-c1ccccc1 ZINC000006329736 357994948 /nfs/dbraw/zinc/99/49/48/357994948.db2.gz NXBJULFMODDSSF-HJWRWDBZSA-N -1 0 241.290 3.192 10 10 BGCERM CCn1c(CCC(=O)[O-])ccc1-c1ccccc1 ZINC000009280344 172143520 /nfs/dbraw/zinc/14/35/20/172143520.db2.gz LZFSWZDGEITKQD-UHFFFAOYSA-N -1 0 243.306 3.192 10 10 BGCERM Cc1ccc(-c2ccc(CCC(=O)[O-])n2C)cc1 ZINC000009280346 178324733 /nfs/dbraw/zinc/32/47/33/178324733.db2.gz CNYQHMZUCPPQRJ-UHFFFAOYSA-N -1 0 243.306 3.018 10 10 BGCERM CCn1c(CCC(=O)[O-])ccc1-c1cccs1 ZINC000009280352 172143389 /nfs/dbraw/zinc/14/33/89/172143389.db2.gz JUUAGVSJPWLSLE-UHFFFAOYSA-N -1 0 249.335 3.254 10 10 BGCERM Cc1oc(C(=O)[O-])cc1COc1cccc(C)c1 ZINC000011802354 179172474 /nfs/dbraw/zinc/17/24/74/179172474.db2.gz BYOCHMIMSJRBDO-UHFFFAOYSA-N -1 0 246.262 3.174 10 10 BGCERM Cc1cc(C(=O)[O-])c(C)n1-c1ccc(F)cc1C ZINC000020081320 178080913 /nfs/dbraw/zinc/08/09/13/178080913.db2.gz GBMZASVCJXUYGR-UHFFFAOYSA-N -1 0 247.269 3.240 10 10 BGCERM Cc1ccc(C)n1-c1c(C)cccc1C(=O)[O-] ZINC000020551622 179025760 /nfs/dbraw/zinc/02/57/60/179025760.db2.gz QGRUEYGTFANOBP-UHFFFAOYSA-N -1 0 229.279 3.101 10 10 BGCERM Cc1cc(C(=O)[O-])c(C)n1-c1ccc(C)c(F)c1 ZINC000021951848 178345267 /nfs/dbraw/zinc/34/52/67/178345267.db2.gz PBDYQLFAIBQLLY-UHFFFAOYSA-N -1 0 247.269 3.240 10 10 BGCERM Cc1cc(C(=O)[O-])c(C)n1-c1ccc(C)cc1F ZINC000021953290 178344415 /nfs/dbraw/zinc/34/44/15/178344415.db2.gz CIETYURKGYKTGI-UHFFFAOYSA-N -1 0 247.269 3.240 10 10 BGCERM CC[C@@H](C)CN(C)/N=N/c1ccc(C(=O)[O-])cc1 ZINC000025998968 344118136 /nfs/dbraw/zinc/11/81/36/344118136.db2.gz YPVJIJCRLUYMMM-KDGRRTAISA-N -1 0 249.314 3.361 10 10 BGCERM CC[C@H](C)CN(C)/N=N/c1ccc(C(=O)[O-])cc1 ZINC000025998975 171269372 /nfs/dbraw/zinc/26/93/72/171269372.db2.gz YPVJIJCRLUYMMM-SJHSGFPMSA-N -1 0 249.314 3.361 10 10 BGCERM CC[C@H](C)N(C)c1ccc(/C=C/C(=O)[O-])cc1 ZINC000037110681 171310123 /nfs/dbraw/zinc/31/01/23/171310123.db2.gz CVNIEHHXSRLUTF-HUYFXPKMSA-N -1 0 233.311 3.019 10 10 BGCERM CC[C@@H]1CCCN1c1ccc(/C=C/C(=O)[O-])cc1 ZINC000037914777 170984944 /nfs/dbraw/zinc/98/49/44/170984944.db2.gz XCZMVKXNHBQJEO-UTSBKAFOSA-N -1 0 245.322 3.163 10 10 BGCERM COc1ccc(Nc2ccccc2)c(C(=O)[O-])c1 ZINC000039239148 188291112 /nfs/dbraw/zinc/29/11/12/188291112.db2.gz JNJNRHBPVSHRQY-UHFFFAOYSA-N -1 0 243.262 3.137 10 10 BGCERM Cc1ccc(C)n1-c1cccc(CCC(=O)[O-])c1 ZINC000082550848 178509597 /nfs/dbraw/zinc/50/95/97/178509597.db2.gz UVRUSIJIZQOKMC-UHFFFAOYSA-N -1 0 243.306 3.111 10 10 BGCERM O=C1c2ccccc2C([O-])=C2C(F)=CCC(F)=C12 ZINC000097673592 384543919 /nfs/dbraw/zinc/54/39/19/384543919.db2.gz JUUXTXUGVMKNBZ-VXGBXAGGSA-N -1 0 246.212 3.018 10 10 BGCERM Cc1cc(Cl)cc2sc(C=O)c([O-])c21 ZINC000098179581 178064647 /nfs/dbraw/zinc/06/46/47/178064647.db2.gz UFXWUTQIVHZRSZ-UHFFFAOYSA-N -1 0 226.684 3.381 10 10 BGCERM O=C1c2ccccc2C([O-])=C2C(F)=CCC(F)=C12 ZINC000100101976 384616801 /nfs/dbraw/zinc/61/68/01/384616801.db2.gz JUUXTXUGVMKNBZ-RYUDHWBXSA-N -1 0 246.212 3.018 10 10 BGCERM O=C1c2ccccc2C([O-])=C2C(F)=CCC(F)=C12 ZINC000100101978 384616410 /nfs/dbraw/zinc/61/64/10/384616410.db2.gz JUUXTXUGVMKNBZ-TXEJJXNPSA-N -1 0 246.212 3.018 10 10 BGCERM O=C1C=C([O-])C=CC1=NNc1ccccc1O ZINC000111392437 368856820 /nfs/dbraw/zinc/85/68/20/368856820.db2.gz UYZDJWAAXREYDP-BUHFOSPRSA-N -1 0 230.223 3.219 10 10 BGCERM [O-]c1csc2c1cccc2Br ZINC000148082111 183305432 /nfs/dbraw/zinc/30/54/32/183305432.db2.gz QBFZXKFRHFXMPN-UHFFFAOYSA-N -1 0 229.098 3.369 10 10 BGCERM [O-]c1csc2cc(Br)ccc12 ZINC000230556416 345612648 /nfs/dbraw/zinc/61/26/48/345612648.db2.gz ADMPRMYGWXUCPR-UHFFFAOYSA-N -1 0 229.098 3.369 10 10 BGCERM CC[C@H](NO)c1cc(Cl)cc(Cl)c1[O-] ZINC000306266490 359489168 /nfs/dbraw/zinc/48/91/68/359489168.db2.gz GEOUTFKPFOCLJA-QMMMGPOBSA-N -1 0 236.098 3.129 10 10 BGCERM O=C([O-])c1cnc(Sc2cccs2)s1 ZINC000306704577 350851859 /nfs/dbraw/zinc/85/18/59/350851859.db2.gz JLNMQESKTFJNBO-UHFFFAOYSA-N -1 0 243.334 3.054 10 10 BGCERM CC[C@@H](NO)c1cc(Cl)cc(Cl)c1[O-] ZINC000306880730 351280113 /nfs/dbraw/zinc/28/01/13/351280113.db2.gz GEOUTFKPFOCLJA-MRVPVSSYSA-N -1 0 236.098 3.129 10 10 BGCERM