smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C1NC(=O)C2(Cc3ccccc3C2)O1 ZINC000039318234 346811592 /nfs/dbraw/zinc/81/15/92/346811592.db2.gz BBIOWBSKFZKRLM-UHFFFAOYSA-N 0 1 203.197 0.790 50 0 BCAAMN O=C1NCCN1CCN1CCSCC1 ZINC000071289237 398145578 /nfs/dbraw/zinc/14/55/78/398145578.db2.gz FAQHBYPVKKSELK-UHFFFAOYSA-N 0 1 215.322 0.060 50 0 BCAAMN CC(C)COCC[N@@H+]1CCN(CCO)[C@@H](C)C1 ZINC000252478345 187330382 /nfs/dbraw/zinc/33/03/82/187330382.db2.gz AJSLBPIXISYEDA-ZDUSSCGKSA-N 0 1 244.379 0.657 50 0 BCAAMN CC[C@H](C(=O)OCc1n[nH]c(C)n1)N(C)C ZINC000170609494 361800588 /nfs/dbraw/zinc/80/05/88/361800588.db2.gz WMQRLNXJBSPEQL-MRVPVSSYSA-N 0 1 226.280 0.497 50 0 BCAAMN COC(=O)c1ccccc1NS(C)(=O)=O ZINC000000029512 342670023 /nfs/dbraw/zinc/67/00/23/342670023.db2.gz QZFHUYKVZFZBSL-UHFFFAOYSA-N 0 1 229.257 0.845 50 0 BCAAMN COC(=O)c1cnc(NN)nc1C(F)(F)F ZINC000002170134 342716760 /nfs/dbraw/zinc/71/67/60/342716760.db2.gz LIMNVGGTQCLNNP-UHFFFAOYSA-N 0 1 236.153 0.568 50 0 BCAAMN O=S1(=O)CC[C@H](NCc2cccnc2)C1 ZINC000003881275 342738691 /nfs/dbraw/zinc/73/86/91/342738691.db2.gz DVVXIOHKCDBFPZ-JTQLQIEISA-N 0 1 226.301 0.358 50 0 BCAAMN C[C@H](CC(=O)[O-])CC(=O)N1CC[NH+](C)CC1 ZINC000004723496 342751274 /nfs/dbraw/zinc/75/12/74/342751274.db2.gz ULGZSCJFLFNRJM-VIFPVBQESA-N 0 1 228.292 0.261 50 0 BCAAMN Nc1c[n-]n(-c2ccccc2)c(=O)c1=O ZINC000012377073 342850391 /nfs/dbraw/zinc/85/03/91/342850391.db2.gz VMNLQMYHOCISIH-UHFFFAOYSA-N 0 1 203.201 0.520 50 0 BCAAMN Nc1c[nH]n(-c2ccccc2)c(=O)c1=O ZINC000012377073 342850392 /nfs/dbraw/zinc/85/03/92/342850392.db2.gz VMNLQMYHOCISIH-UHFFFAOYSA-N 0 1 203.201 0.520 50 0 BCAAMN CCN1C[C@@H](C)[C@@H](NS(=O)(=O)CC(C)C)C1 ZINC000229922386 342855425 /nfs/dbraw/zinc/85/54/25/342855425.db2.gz ZTCDHAWKEYDBCR-MNOVXSKESA-N 0 1 248.392 0.902 50 0 BCAAMN Nc1ccccc1C(=O)N1CCNCC1 ZINC000015413706 342895743 /nfs/dbraw/zinc/89/57/43/342895743.db2.gz QZPRYUBUYCOONT-UHFFFAOYSA-N 0 1 205.261 0.314 50 0 BCAAMN Cc1n[nH]c(C)c1CCC[N@H+](C)CC(=O)[O-] ZINC000067689330 398329284 /nfs/dbraw/zinc/32/92/84/398329284.db2.gz QMNKECVPDFMQDP-UHFFFAOYSA-N 0 1 225.292 0.976 50 0 BCAAMN CN1CCC([N@@H+](C)CCC(=O)[O-])CC1 ZINC000019735733 342955265 /nfs/dbraw/zinc/95/52/65/342955265.db2.gz SNOACIUHABWAHG-UHFFFAOYSA-N 0 1 200.282 0.487 50 0 BCAAMN CSCCNC(=O)NCc1cn[nH]c1C ZINC000608895651 343242134 /nfs/dbraw/zinc/24/21/34/343242134.db2.gz QGNLHBWGKYGCON-UHFFFAOYSA-N 0 1 228.321 0.880 50 0 BCAAMN C/C=C/C1=C(C(=O)[O-])N2C(=O)[C@@H]([NH3+])[C@@H]2SC1 ZINC000021992403 187254270 /nfs/dbraw/zinc/25/42/70/187254270.db2.gz ZYLDQHILNOZKIF-WDFJSVRMSA-N 0 1 240.284 0.144 50 0 BCAAMN Cc1ccc(CC(=O)N2CCNCC2)cc1 ZINC000036923948 343327723 /nfs/dbraw/zinc/32/77/23/343327723.db2.gz OVBNAGVVKUTZSJ-UHFFFAOYSA-N 0 1 218.300 0.969 50 0 BCAAMN NS(=O)(=O)[C@@H]1CCN(Cc2ccccc2)C1 ZINC000036379736 343317575 /nfs/dbraw/zinc/31/75/75/343317575.db2.gz WJKVORFSSQRLKC-LLVKDONJSA-N 0 1 240.328 0.549 50 0 BCAAMN CC(C)(C)OC(=O)NC[C@H]1COCCN1 ZINC000038530403 343376442 /nfs/dbraw/zinc/37/64/42/343376442.db2.gz OTGAMPLHQAGRIU-QMMMGPOBSA-N 0 1 216.281 0.500 50 0 BCAAMN O=C([O-])c1cc[nH+]c(N2CC[C@H](O)C2)c1 ZINC000042783573 343453781 /nfs/dbraw/zinc/45/37/81/343453781.db2.gz JIORJCFEZPQYLL-QMMMGPOBSA-N 0 1 208.217 0.351 50 0 BCAAMN CCc1nc(NC(=O)c2c[nH]c(C)cc2=O)n[nH]1 ZINC000096496603 343753255 /nfs/dbraw/zinc/75/32/55/343753255.db2.gz HRBZRPNSSAJOTO-UHFFFAOYSA-N 0 1 247.258 0.616 50 0 BCAAMN CCc1n[nH]c(NC(=O)c2c[nH]c(C)cc2=O)n1 ZINC000096496603 343753257 /nfs/dbraw/zinc/75/32/57/343753257.db2.gz HRBZRPNSSAJOTO-UHFFFAOYSA-N 0 1 247.258 0.616 50 0 BCAAMN CO[C@@H]1C[C@@H](C(=O)[O-])[N@H+](Cc2cccnc2)C1 ZINC000096675735 343875235 /nfs/dbraw/zinc/87/52/35/343875235.db2.gz JPEISZZXIAOCBH-MNOVXSKESA-N 0 1 236.271 0.756 50 0 BCAAMN CO[C@@H]1C[C@@H](C(=O)[O-])[N@@H+](Cc2cccnc2)C1 ZINC000096675735 343875236 /nfs/dbraw/zinc/87/52/36/343875236.db2.gz JPEISZZXIAOCBH-MNOVXSKESA-N 0 1 236.271 0.756 50 0 BCAAMN CN1CC[C@H]2CC[C@@H](C1)N2C(=O)c1cn[nH]n1 ZINC000394359253 344902675 /nfs/dbraw/zinc/90/26/75/344902675.db2.gz JWVKQWGZXDDGNL-BDAKNGLRSA-N 0 1 235.291 0.113 50 0 BCAAMN C[C@@]12CCC[N@H+]1C[C@H](c1nnn[n-]1)OC2 ZINC000408494421 345377720 /nfs/dbraw/zinc/37/77/20/345377720.db2.gz MOUHKDWFGALGHN-APPZFPTMSA-N 0 1 209.253 0.126 50 0 BCAAMN CN(C)[C@@H](c1nn[nH]n1)c1ccccc1F ZINC000095179341 345683428 /nfs/dbraw/zinc/68/34/28/345683428.db2.gz NAFRJZDCGXWFRS-SECBINFHSA-N 0 1 221.239 0.990 50 0 BCAAMN CCCCCCc1c(O)[nH]c(=O)[nH]c1=O ZINC000004921625 346255529 /nfs/dbraw/zinc/25/55/29/346255529.db2.gz CCOBDOQMDRJPIQ-UHFFFAOYSA-N 0 1 212.249 0.939 50 0 BCAAMN CSc1cnc2c(=O)n(C)c(=O)nc-2[nH]1 ZINC000000339456 346413389 /nfs/dbraw/zinc/41/33/89/346413389.db2.gz PTEAPTVLKOPGAP-UHFFFAOYSA-N 0 1 224.245 0.151 50 0 BCAAMN Cc1cccc(N2C[C@@H]3[C@H](C2)OCCN3C)n1 ZINC000222334533 179123728 /nfs/dbraw/zinc/12/37/28/179123728.db2.gz NXHUKXMYKXAVIZ-NEPJUHHUSA-N 0 1 233.315 0.909 50 0 BCAAMN Nc1nc2[nH]c(C(F)(F)F)nc2c(=O)[nH]1 ZINC000005728803 347110141 /nfs/dbraw/zinc/11/01/41/347110141.db2.gz PMBTXEBVBFFXHF-UHFFFAOYSA-N 0 1 219.126 0.247 50 0 BCAAMN O=C(CN1CCC(CO)CC1)N1CCCC1 ZINC000046091414 348059033 /nfs/dbraw/zinc/05/90/33/348059033.db2.gz GNTKVIUNBGGLNJ-UHFFFAOYSA-N 0 1 226.320 0.313 50 0 BCAAMN O=C(NCCSc1cn[nH]n1)NCC1CC1 ZINC000426488035 191085008 /nfs/dbraw/zinc/08/50/08/191085008.db2.gz ORWGHUCFPYZIIL-UHFFFAOYSA-N 0 1 241.320 0.606 50 0 BCAAMN COC[C@H](C)N[C@H](C(N)=O)c1ccccc1 ZINC000026164084 350271779 /nfs/dbraw/zinc/27/17/79/350271779.db2.gz DNODITKQZQRGBE-ONGXEEELSA-N 0 1 222.288 0.838 50 0 BCAAMN O=C(c1[nH]nc2ccccc21)N1CCNC(=O)C1 ZINC000012525661 351889981 /nfs/dbraw/zinc/88/99/81/351889981.db2.gz XCWCOHPWULHXJU-UHFFFAOYSA-N 0 1 244.254 0.135 50 0 BCAAMN Cc1nc(F)ccc1C[N@H+]1CC[C@H](C(N)=O)C1 ZINC000225622686 188009963 /nfs/dbraw/zinc/00/99/63/188009963.db2.gz JYMUHOKKQGNCDL-JTQLQIEISA-N 0 1 237.278 0.836 50 0 BCAAMN c1coc(CN[C@@H]2CCc3ncnn3C2)c1 ZINC000069521478 188285397 /nfs/dbraw/zinc/28/53/97/188285397.db2.gz YGOOEZFTVSQMBE-SECBINFHSA-N 0 1 218.260 0.976 50 0 BCAAMN CC(C)C[C@H](N)C1=NC(=C2N=CN=N2)NO1 ZINC000102176206 188323031 /nfs/dbraw/zinc/32/30/31/188323031.db2.gz QQAVLBHUSMYAOC-WXIAHEHCSA-N 0 1 222.252 0.914 50 0 BCAAMN O=C([O-])[C@@H]1CS[C@]2(CCSC2)[NH2+]1 ZINC000004294813 355410785 /nfs/dbraw/zinc/41/07/85/355410785.db2.gz DFOYWPNNFKSLFW-FSPLSTOPSA-N 0 1 205.304 0.609 50 0 BCAAMN NC(=O)CN1CC[C@H](c2ccccc2)C1 ZINC000050266847 181233252 /nfs/dbraw/zinc/23/32/52/181233252.db2.gz JGONJCYCUZRGQF-NSHDSACASA-N 0 1 204.273 0.961 50 0 BCAAMN O=C(CN1CCCCC1)N1CCCC1=O ZINC000004866524 356363449 /nfs/dbraw/zinc/36/34/49/356363449.db2.gz FWVILFLIIQLUDX-UHFFFAOYSA-N 0 1 210.277 0.621 50 0 BCAAMN NC(=O)[C@@H]1CCCN1Cc1ccccc1N ZINC000020294209 181270171 /nfs/dbraw/zinc/27/01/71/181270171.db2.gz GVQDTMFDMGDPEH-NSHDSACASA-N 0 1 219.288 0.719 50 0 BCAAMN NC(=O)[C@H](N)c1ccc(Br)cc1 ZINC000037387083 181276924 /nfs/dbraw/zinc/27/69/24/181276924.db2.gz VRAHHDPULBZDGB-SSDOTTSWSA-N 0 1 229.077 0.934 50 0 BCAAMN O=c1nc2n([nH]1)C(=O)N(c1cccc(F)c1)C2 ZINC000036366985 360990806 /nfs/dbraw/zinc/99/08/06/360990806.db2.gz IBBPQAVGOXDUBB-UHFFFAOYSA-N 0 1 234.190 0.699 50 0 BCAAMN C[C@@H](NCC1OCCO1)c1cnn(C)c1 ZINC000170077530 361388747 /nfs/dbraw/zinc/38/87/47/361388747.db2.gz PIWALSBGNPIVAD-MRVPVSSYSA-N 0 1 211.265 0.444 50 0 BCAAMN C[C@@H](N[C@H]1CC(=O)NC1=O)c1ccccc1 ZINC000036853414 361569993 /nfs/dbraw/zinc/56/99/93/361569993.db2.gz QWPZSWSGPZSJSD-SCZZXKLOSA-N 0 1 218.256 0.752 50 0 BCAAMN Cc1cc(C)c(C(=O)NC[C@H](C)c2nn[nH]n2)o1 ZINC000153756464 367890840 /nfs/dbraw/zinc/89/08/40/367890840.db2.gz LWRLZZWEMWDGFU-ZETCQYMHSA-N 0 1 249.274 0.943 50 0 BCAAMN O=C1NC(=O)C(=C2C=Nc3ccccc32)C(=O)N1 ZINC000086012994 368381804 /nfs/dbraw/zinc/38/18/04/368381804.db2.gz IEHLZJFMDAUJMV-UHFFFAOYSA-N 0 1 241.206 0.522 50 0 BCAAMN Cc1nn[nH]c1C(=O)N1[C@@H]2CC[C@H]1C[N@H+](C)CC2 ZINC000584896169 369044139 /nfs/dbraw/zinc/04/41/39/369044139.db2.gz JASIKLRIDJECQO-ZJUUUORDSA-N 0 1 249.318 0.422 50 0 BCAAMN Cc1nn[nH]c1C(=O)N1[C@@H]2CC[C@H]1C[N@@H+](C)CC2 ZINC000584896169 369044144 /nfs/dbraw/zinc/04/41/44/369044144.db2.gz JASIKLRIDJECQO-ZJUUUORDSA-N 0 1 249.318 0.422 50 0 BCAAMN Cc1n[nH]nc1C(=O)N1[C@@H]2CC[C@H]1CN(C)CC2 ZINC000584896169 369044147 /nfs/dbraw/zinc/04/41/47/369044147.db2.gz JASIKLRIDJECQO-ZJUUUORDSA-N 0 1 249.318 0.422 50 0 BCAAMN CCn1cnnc1CN(C)C(=O)[C@@H](C)N(C)C ZINC000426396620 372857157 /nfs/dbraw/zinc/85/71/57/372857157.db2.gz NJMUEFMXWSXQDY-SECBINFHSA-N 0 1 239.323 0.207 50 0 BCAAMN O=C(COc1ccccc1F)N1CCNCC1 ZINC000019424727 182002832 /nfs/dbraw/zinc/00/28/32/182002832.db2.gz QUUWRLORYYZSPR-UHFFFAOYSA-N 0 1 238.262 0.636 50 0 BCAAMN [NH3+][C@@H](Cc1ccc2nc[nH]c2c1)C(=O)[O-] ZINC000039419256 372968052 /nfs/dbraw/zinc/96/80/52/372968052.db2.gz IYEPWXAPHDCHBS-ZETCQYMHSA-N 0 1 205.217 0.517 50 0 BCAAMN O=C(Cc1ccccc1)N1CCNCC1 ZINC000019281906 182043221 /nfs/dbraw/zinc/04/32/21/182043221.db2.gz ZIZWHGCVLFSQBP-UHFFFAOYSA-N 0 1 204.273 0.661 50 0 BCAAMN O=C(Cc1nn[nH]n1)Nc1ccc(F)cc1F ZINC000000091094 182061558 /nfs/dbraw/zinc/06/15/58/182061558.db2.gz WEMNZUDRQVUBAB-UHFFFAOYSA-N 0 1 239.185 0.659 50 0 BCAAMN O=C(Cn1cccn1)N1CCN(CC2CC2)CC1 ZINC000065462276 182068908 /nfs/dbraw/zinc/06/89/08/182068908.db2.gz WVAVSYZNKJKIEM-UHFFFAOYSA-N 0 1 248.330 0.437 50 0 BCAAMN O=C(NC1CC1)c1noc([C@@H]2CCCN2)n1 ZINC000096301153 182102249 /nfs/dbraw/zinc/10/22/49/182102249.db2.gz ZLDUQTODRFVSOS-ZETCQYMHSA-N 0 1 222.248 0.386 50 0 BCAAMN O=C(NCCc1cnc[nH]1)c1n[nH]c2c1CCC2 ZINC000085875232 182201984 /nfs/dbraw/zinc/20/19/84/182201984.db2.gz NTWMLUHEMBXGCR-UHFFFAOYSA-N 0 1 245.286 0.594 50 0 BCAAMN O=C(NCc1ccccc1)N1CCNCC1 ZINC000005001284 182256233 /nfs/dbraw/zinc/25/62/33/182256233.db2.gz YBTIOCICPPSYEP-UHFFFAOYSA-N 0 1 219.288 0.801 50 0 BCAAMN O=C(N[C@H](CO)Cc1cnc[nH]1)c1ccccc1 ZINC000006694634 182325360 /nfs/dbraw/zinc/32/53/60/182325360.db2.gz IPXIXUBJMUPCMK-LBPRGKRZSA-N 0 1 245.282 0.743 50 0 BCAAMN O=C(Nc1ccc(F)cc1)[C@H]1CNCCO1 ZINC000043707676 182356273 /nfs/dbraw/zinc/35/62/73/182356273.db2.gz UWESIQSVAISFJT-SNVBAGLBSA-N 0 1 224.235 0.753 50 0 BCAAMN O=C([O-])[C@H]1CCC[N@H+](C2CCOCC2)C1 ZINC000020160241 182535078 /nfs/dbraw/zinc/53/50/78/182535078.db2.gz QMIDVYBBJKCBAD-VIFPVBQESA-N 0 1 213.277 0.962 50 0 BCAAMN O=C(c1ccc(F)cc1O)N1CC[C@@H](CO)C1 ZINC000170058592 182662011 /nfs/dbraw/zinc/66/20/11/182662011.db2.gz KGYJFWNSTHKARV-MRVPVSSYSA-N 0 1 239.246 0.986 50 0 BCAAMN OCCN1CCCC[C@H]1C1OCCO1 ZINC000072309155 183072022 /nfs/dbraw/zinc/07/20/22/183072022.db2.gz UURRUXHRWZTBGZ-VIFPVBQESA-N 0 1 201.266 0.206 50 0 BCAAMN OC[C@H]1CN(Cc2ccc(F)cc2)C[C@@H]1O ZINC000317656990 183155715 /nfs/dbraw/zinc/15/57/15/183155715.db2.gz MLYQWBNPLXTZHK-PWSUYJOCSA-N 0 1 225.263 0.611 50 0 BCAAMN CCCN(C)S(=O)(=O)CCN1CCCC1 ZINC000192568593 169083121 /nfs/dbraw/zinc/08/31/21/169083121.db2.gz FLPDUXKOQSEIEJ-UHFFFAOYSA-N 0 1 234.365 0.754 50 0 BCAAMN O[C@@H]1COC[C@H]1N1CCc2ccccc2C1 ZINC000304216491 183210273 /nfs/dbraw/zinc/21/02/73/183210273.db2.gz GJNSIIBJONMKNY-CHWSQXEVSA-N 0 1 219.284 0.804 50 0 BCAAMN O[C@H](C[N@H+]1CCC[C@H](O)CC1)C(F)(F)F ZINC000336318610 183234483 /nfs/dbraw/zinc/23/44/83/183234483.db2.gz ILRUQBZCOZKXTN-JGVFFNPUSA-N 0 1 227.226 0.756 50 0 BCAAMN CCC[N@H+]1CCC[C@H]1C(=O)N(C)[C@H](C)C(=O)[O-] ZINC000299751286 169197900 /nfs/dbraw/zinc/19/79/00/169197900.db2.gz QEEWFHNWBWTOLU-ZJUUUORDSA-N 0 1 242.319 0.792 50 0 BCAAMN CCCN1CCN([C@H](C)C(=O)OC)CC1 ZINC000049956420 169202976 /nfs/dbraw/zinc/20/29/76/169202976.db2.gz GMSYLOXXHQJXTA-SNVBAGLBSA-N 0 1 214.309 0.576 50 0 BCAAMN CCCNC(=O)c1[nH]cnc1C(=O)NC(C)C ZINC000033003814 169249960 /nfs/dbraw/zinc/24/99/60/169249960.db2.gz QHHMXXMWEVGYSK-UHFFFAOYSA-N 0 1 238.291 0.688 50 0 BCAAMN CC(C)(C)OC(=O)N1CCOC[C@@H]1C(=N)NO ZINC000088613616 383917849 /nfs/dbraw/zinc/91/78/49/383917849.db2.gz JHNBDFZBWYOJPY-SSDOTTSWSA-N 0 1 245.279 0.578 50 0 BCAAMN 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