smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cc(N)nc(SCCS(C)(=O)=O)[nH+]1 ZINC000071858226 178109939 /nfs/dbraw/zinc/10/99/39/178109939.db2.gz NKOKXVMGZVGBGO-UHFFFAOYSA-N 1 2 247.345 0.504 50 0 BCAALO Cc1cc(NC(=O)Cn2cc[nH+]c2)n(C)n1 ZINC000048373862 178136434 /nfs/dbraw/zinc/13/64/34/178136434.db2.gz UYTQPRORWOHPAA-UHFFFAOYSA-N 1 2 219.248 0.564 50 0 BCAALO CC[C@H](C(=O)OCc1n[nH]c(C)n1)[NH+](C)C ZINC000170609494 361800593 /nfs/dbraw/zinc/80/05/93/361800593.db2.gz WMQRLNXJBSPEQL-MRVPVSSYSA-N 1 2 226.280 0.497 50 0 BCAALO C[C@@H](CC(F)(F)F)[NH2+]Cc1n[nH]c(=O)[nH]1 ZINC000584902862 342714136 /nfs/dbraw/zinc/71/41/36/342714136.db2.gz YZHWIKKGEWLARX-BYPYZUCNSA-N 1 2 224.186 0.941 50 0 BCAALO Cc1nn(C)cc1C(=O)CC[NH+]1CCOCC1 ZINC000012398510 342851360 /nfs/dbraw/zinc/85/13/60/342851360.db2.gz UAYYMKQHXKOMGU-UHFFFAOYSA-N 1 2 237.303 0.634 50 0 BCAALO CCC1N2CC3(C)C[NH+]1CC(C)(C2)C3=O ZINC000019312845 342945351 /nfs/dbraw/zinc/94/53/51/342945351.db2.gz AOPSNAPMPFYZHX-UHFFFAOYSA-N 1 2 208.305 0.949 50 0 BCAALO Cn1cc([C@H]2[NH2+]CCNC2=O)c2ccccc21 ZINC000039400225 342957868 /nfs/dbraw/zinc/95/78/68/342957868.db2.gz YESZDCJEROVVNR-GFCCVEGCSA-N 1 2 229.283 0.939 50 0 BCAALO CCOc1ccc(N2C(=O)C[C@H]([NH3+])C2=O)cc1 ZINC000020789985 342995127 /nfs/dbraw/zinc/99/51/27/342995127.db2.gz WGEGMIILLWSJIS-JTQLQIEISA-N 1 2 234.255 0.676 50 0 BCAALO CC(=O)NC[C@H]1C[N@H+](C[C@H]2CCCO2)CCO1 ZINC000246637537 362016916 /nfs/dbraw/zinc/01/69/16/362016916.db2.gz DNJJREMSXKWBJN-NEPJUHHUSA-N 1 2 242.319 0.002 50 0 BCAALO CC(=O)NC[C@H]1C[N@@H+](C[C@H]2CCCO2)CCO1 ZINC000246637537 362016920 /nfs/dbraw/zinc/01/69/20/362016920.db2.gz DNJJREMSXKWBJN-NEPJUHHUSA-N 1 2 242.319 0.002 50 0 BCAALO CC[NH+]1CCN(C(=O)[C@H](C)SC)CC1 ZINC000042792683 362024888 /nfs/dbraw/zinc/02/48/88/362024888.db2.gz RJCLBHJIMCLDTP-VIFPVBQESA-N 1 2 216.350 0.902 50 0 BCAALO C[C@H](CNC(=O)c1ccncc1)[NH+]1CCOCC1 ZINC000029957858 343155171 /nfs/dbraw/zinc/15/51/71/343155171.db2.gz NQAZVIKAEUPRKL-LLVKDONJSA-N 1 2 249.314 0.532 50 0 BCAALO COC(=O)C1=C(O)C[N@H+](Cc2ccccc2)C1 ZINC000034494142 343272778 /nfs/dbraw/zinc/27/27/78/343272778.db2.gz BHRTVWYTAPOXDC-LLVKDONJSA-N 1 2 233.267 0.861 50 0 BCAALO COC(=O)C1=C(O)C[N@@H+](Cc2ccccc2)C1 ZINC000034494142 343272779 /nfs/dbraw/zinc/27/27/79/343272779.db2.gz BHRTVWYTAPOXDC-LLVKDONJSA-N 1 2 233.267 0.861 50 0 BCAALO Cc1cc(C)n(CC[NH+]2CCOCC2)n1 ZINC000041367225 343419724 /nfs/dbraw/zinc/41/97/24/343419724.db2.gz AZPGZGOYOJVLIO-UHFFFAOYSA-N 1 2 209.293 0.832 50 0 BCAALO COC(=O)[C@@H]1C[C@H](OC(=O)C2CCC2)C[NH2+]1 ZINC000042769317 343451129 /nfs/dbraw/zinc/45/11/29/343451129.db2.gz TVIQGMJWPBHVOX-IUCAKERBSA-N 1 2 227.260 0.233 50 0 BCAALO CCn1nccc1C(=O)N1CC(n2cc[nH+]c2)C1 ZINC000409420105 344967060 /nfs/dbraw/zinc/96/70/60/344967060.db2.gz XQPHLYCRNDOPLD-UHFFFAOYSA-N 1 2 245.286 0.797 50 0 BCAALO C[C@@]12CCC[N@@H+]1C[C@H](c1nn[nH]n1)OC2 ZINC000408494421 345377721 /nfs/dbraw/zinc/37/77/21/345377721.db2.gz MOUHKDWFGALGHN-APPZFPTMSA-N 1 2 209.253 0.126 50 0 BCAALO C[C@@]12CCC[N@H+]1C[C@H](c1nn[nH]n1)OC2 ZINC000408494421 345377723 /nfs/dbraw/zinc/37/77/23/345377723.db2.gz MOUHKDWFGALGHN-APPZFPTMSA-N 1 2 209.253 0.126 50 0 BCAALO CCN(c1cc[nH+]cc1)S(C)(=O)=O ZINC000098020398 346733708 /nfs/dbraw/zinc/73/37/08/346733708.db2.gz QLQOSNVDASIZSN-UHFFFAOYSA-N 1 2 200.263 0.868 50 0 BCAALO CC(C)C(=O)NCC[NH+]1CCOCC1 ZINC000019720483 347351355 /nfs/dbraw/zinc/35/13/55/347351355.db2.gz XJHWAKQHFPLJES-UHFFFAOYSA-N 1 2 200.282 0.091 50 0 BCAALO Cc1[nH]ncc1C[NH2+][C@@H]1CCCCNC1=O ZINC000036977496 188254809 /nfs/dbraw/zinc/25/48/09/188254809.db2.gz HPDGQTQBCKDLKS-SNVBAGLBSA-N 1 2 222.292 0.476 50 0 BCAALO C[N@@H+]1CC[C@H](NC(=O)c2n[nH]c3ccccc32)C1 ZINC000048919801 188297569 /nfs/dbraw/zinc/29/75/69/188297569.db2.gz IRPALRHUXNHJRC-VIFPVBQESA-N 1 2 244.298 0.997 50 0 BCAALO C[C@@H](C[NH+]1CCOCC1)NC(=O)NC1CC1 ZINC000047616921 355776630 /nfs/dbraw/zinc/77/66/30/355776630.db2.gz GJDCKMIUYYIMFK-VIFPVBQESA-N 1 2 227.308 0.169 50 0 BCAALO NC(=O)C1([NH2+]Cc2ccon2)CCCCC1 ZINC000088545480 181215097 /nfs/dbraw/zinc/21/50/97/181215097.db2.gz BPGAZQLJWBDCNG-UHFFFAOYSA-N 1 2 223.276 0.952 50 0 BCAALO Cc1nc(NCCc2ncn(C)n2)cc[nH+]1 ZINC000087416250 491087510 /nfs/dbraw/zinc/08/75/10/491087510.db2.gz ZPBKNUDBYQITHL-UHFFFAOYSA-N 1 2 218.264 0.568 50 0 BCAALO Cc1nc(N2CCC[C@@H](c3nn[nH]n3)C2)cc[nH+]1 ZINC000170082085 361388583 /nfs/dbraw/zinc/38/85/83/361388583.db2.gz RMFCJVJRIAHMRF-SECBINFHSA-N 1 2 245.290 0.682 50 0 BCAALO [NH2+]=C1NC(O)=C[C@@H](C(=O)Nc2ccccc2)S1 ZINC000000169796 181338160 /nfs/dbraw/zinc/33/81/60/181338160.db2.gz DSPPHMBWEOZYGH-QMMMGPOBSA-N 1 2 249.295 0.972 50 0 BCAALO O=C(C[C@H]1[NH2+]CCNC1=O)OCc1ccccc1 ZINC000036105465 182031898 /nfs/dbraw/zinc/03/18/98/182031898.db2.gz CTQHHKCTNDZTQH-LLVKDONJSA-N 1 2 248.282 0.208 50 0 BCAALO C[C@@H](C[NH+]1CCOCC1)NC(=O)[C@@H]1CCCO1 ZINC000040534349 373459842 /nfs/dbraw/zinc/45/98/42/373459842.db2.gz FSBOHLUYUGGIHF-QWRGUYRKSA-N 1 2 242.319 0.002 50 0 BCAALO O=C(NCCc1c[nH+]c[nH]1)c1n[nH]c2c1CCC2 ZINC000085875232 182201986 /nfs/dbraw/zinc/20/19/86/182201986.db2.gz NTWMLUHEMBXGCR-UHFFFAOYSA-N 1 2 245.286 0.594 50 0 BCAALO O=C(NCCc1c[nH]c[nH+]1)c1n[nH]c2c1CCC2 ZINC000085875232 182201989 /nfs/dbraw/zinc/20/19/89/182201989.db2.gz NTWMLUHEMBXGCR-UHFFFAOYSA-N 1 2 245.286 0.594 50 0 BCAALO O=C(N[C@@H]1CCc2[nH+]ccn2C1)[C@H]1CCCO1 ZINC000097197587 182312229 /nfs/dbraw/zinc/31/22/29/182312229.db2.gz XVMJJNOXMDXTJN-NXEZZACHSA-N 1 2 235.287 0.493 50 0 BCAALO O=C(N[C@H](CO)Cc1c[nH+]c[nH]1)c1ccccc1 ZINC000006694634 182325361 /nfs/dbraw/zinc/32/53/61/182325361.db2.gz IPXIXUBJMUPCMK-LBPRGKRZSA-N 1 2 245.282 0.743 50 0 BCAALO O=C(N[C@H](CO)Cc1c[nH]c[nH+]1)c1ccccc1 ZINC000006694634 182325362 /nfs/dbraw/zinc/32/53/62/182325362.db2.gz IPXIXUBJMUPCMK-LBPRGKRZSA-N 1 2 245.282 0.743 50 0 BCAALO O=C1NCC[C@H]1[N@@H+]1CCO[C@]2(CCCOC2)C1 ZINC000329066934 183026004 /nfs/dbraw/zinc/02/60/04/183026004.db2.gz LPUXKDNONFSADA-ZYHUDNBSSA-N 1 2 240.303 0.597 50 0 BCAALO O=C1NCC[C@H]1[N@H+]1CCO[C@]2(CCCOC2)C1 ZINC000329066934 183026011 /nfs/dbraw/zinc/02/60/11/183026011.db2.gz LPUXKDNONFSADA-ZYHUDNBSSA-N 1 2 240.303 0.597 50 0 BCAALO O=C1NCC[C@@H]1[N@@H+]1CCO[C@@]2(CCCOC2)C1 ZINC000329066932 183026090 /nfs/dbraw/zinc/02/60/90/183026090.db2.gz LPUXKDNONFSADA-JQWIXIFHSA-N 1 2 240.303 0.597 50 0 BCAALO O=C1NCC[C@@H]1[N@H+]1CCO[C@@]2(CCCOC2)C1 ZINC000329066932 183026092 /nfs/dbraw/zinc/02/60/92/183026092.db2.gz LPUXKDNONFSADA-JQWIXIFHSA-N 1 2 240.303 0.597 50 0 BCAALO O[C@H]1CO[C@H]2C[C@@H](Nc3cccc[nH+]3)O[C@H]12 ZINC000019924588 183246630 /nfs/dbraw/zinc/24/66/30/183246630.db2.gz BOLBUQFPGMKCEV-MPKXCIJOSA-N 1 2 222.244 0.368 50 0 BCAALO CCC[N@H+](CCN1CCCC1=O)CC(=O)OC ZINC000077655079 169160353 /nfs/dbraw/zinc/16/03/53/169160353.db2.gz VALRRXSRCUBLTN-UHFFFAOYSA-N 1 2 242.319 0.494 50 0 BCAALO CCC[N@@H+](CCN1CCCC1=O)CC(=O)OC ZINC000077655079 169160355 /nfs/dbraw/zinc/16/03/55/169160355.db2.gz VALRRXSRCUBLTN-UHFFFAOYSA-N 1 2 242.319 0.494 50 0 BCAALO CCC[NH+]1CCN(S(=O)(=O)CC)CC1 ZINC000014252889 169202864 /nfs/dbraw/zinc/20/28/64/169202864.db2.gz AKCKWXLOXIQNSB-UHFFFAOYSA-N 1 2 220.338 0.364 50 0 BCAALO NN1C(=S)N=NC1C[NH+]1CCCCC1 ZINC000036242299 383890268 /nfs/dbraw/zinc/89/02/68/383890268.db2.gz BUDUOZYSHYJFPJ-UHFFFAOYSA-N 1 2 213.310 0.267 50 0 BCAALO Cc1cc(C(=O)N2CC[N@@H+](C)C[C@H]2C)n[nH]1 ZINC000089568622 383976812 /nfs/dbraw/zinc/97/68/12/383976812.db2.gz ZZKXADNZFWHXBU-SECBINFHSA-N 1 2 222.292 0.494 50 0 BCAALO Cc1cc(C(=O)N2CC[N@H+](C)C[C@H]2C)n[nH]1 ZINC000089568622 383976817 /nfs/dbraw/zinc/97/68/17/383976817.db2.gz ZZKXADNZFWHXBU-SECBINFHSA-N 1 2 222.292 0.494 50 0 BCAALO C[C@@H]([NH2+]C[C@@H]([NH3+])C(=O)[O-])c1ccccc1 ZINC000081121966 384181078 /nfs/dbraw/zinc/18/10/78/384181078.db2.gz DRJOYEWJXIQGQM-PSASIEDQSA-N 1 2 208.261 0.749 50 0 BCAALO O=C(C1CC1)N1CC[NH+](CCn2cccn2)CC1 ZINC000060569397 384184319 /nfs/dbraw/zinc/18/43/19/384184319.db2.gz WTVKVTMKCCIRQX-UHFFFAOYSA-N 1 2 248.330 0.437 50 0 BCAALO CCOC(=O)[C@@H]1CC[NH2+][C@H](C(=O)OCC)C1 ZINC000074942376 384314575 /nfs/dbraw/zinc/31/45/75/384314575.db2.gz JLXRBGYOTRAJHY-BDAKNGLRSA-N 1 2 229.276 0.481 50 0 BCAALO COC[C@H]([NH2+]CC1OCCO1)c1ccco1 ZINC000097110656 384372693 /nfs/dbraw/zinc/37/26/93/384372693.db2.gz DTVCYGFPWRFXSG-VIFPVBQESA-N 1 2 227.260 0.930 50 0 BCAALO COC(=O)c1ccc(C[N@@H+]2CCNC(=O)C2)cc1 ZINC000057381997 384426236 /nfs/dbraw/zinc/42/62/36/384426236.db2.gz CBKZTEKJGKSIPD-UHFFFAOYSA-N 1 2 248.282 0.405 50 0 BCAALO COC(=O)c1ccc(C[N@H+]2CCNC(=O)C2)cc1 ZINC000057381997 384426243 /nfs/dbraw/zinc/42/62/43/384426243.db2.gz CBKZTEKJGKSIPD-UHFFFAOYSA-N 1 2 248.282 0.405 50 0 BCAALO Cn1c(C[N@@H+]2CCC[C@@H]2CO)nnc1C1CC1 ZINC000072274141 384514101 /nfs/dbraw/zinc/51/41/01/384514101.db2.gz INXLHVZOWJRPKU-SNVBAGLBSA-N 1 2 236.319 0.649 50 0 BCAALO Cn1c(C[N@H+]2CCC[C@@H]2CO)nnc1C1CC1 ZINC000072274141 384514105 /nfs/dbraw/zinc/51/41/05/384514105.db2.gz INXLHVZOWJRPKU-SNVBAGLBSA-N 1 2 236.319 0.649 50 0 BCAALO OCc1ccccc1OCC[NH+]1CCOCC1 ZINC000019831679 384539915 /nfs/dbraw/zinc/53/99/15/384539915.db2.gz MJDMCSJTOOAYPS-UHFFFAOYSA-N 1 2 237.299 0.890 50 0 BCAALO c1cn(CCCNc2ccc3nncn3n2)c[nH+]1 ZINC000027912928 384917109 /nfs/dbraw/zinc/91/71/09/384917109.db2.gz JNQPAFBMDOSUPS-UHFFFAOYSA-N 1 2 243.274 0.823 50 0 BCAALO c1ccc(C[N@@H+]2CCO[C@@H](c3nn[nH]n3)C2)cc1 ZINC000060276593 385078071 /nfs/dbraw/zinc/07/80/71/385078071.db2.gz NTUBGCSUPDGRHM-LLVKDONJSA-N 1 2 245.286 0.773 50 0 BCAALO c1ccc(C[N@H+]2CCO[C@@H](c3nn[nH]n3)C2)cc1 ZINC000060276593 385078079 /nfs/dbraw/zinc/07/80/79/385078079.db2.gz NTUBGCSUPDGRHM-LLVKDONJSA-N 1 2 245.286 0.773 50 0 BCAALO CCC[C@]1(C)C(=O)NCC[N@H+]1Cc1cncnc1 ZINC000189038696 385081165 /nfs/dbraw/zinc/08/11/65/385081165.db2.gz DGRFMXBFJGTJNU-CYBMUJFWSA-N 1 2 248.330 0.967 50 0 BCAALO CCC[C@]1(C)C(=O)NCC[N@@H+]1Cc1cncnc1 ZINC000189038696 385081171 /nfs/dbraw/zinc/08/11/71/385081171.db2.gz DGRFMXBFJGTJNU-CYBMUJFWSA-N 1 2 248.330 0.967 50 0 BCAALO CCC[C@@]1(C)C(=O)NCC[N@H+]1Cc1cncnc1 ZINC000189038719 385081407 /nfs/dbraw/zinc/08/14/07/385081407.db2.gz DGRFMXBFJGTJNU-ZDUSSCGKSA-N 1 2 248.330 0.967 50 0 BCAALO CCC[C@@]1(C)C(=O)NCC[N@@H+]1Cc1cncnc1 ZINC000189038719 385081412 /nfs/dbraw/zinc/08/14/12/385081412.db2.gz DGRFMXBFJGTJNU-ZDUSSCGKSA-N 1 2 248.330 0.967 50 0 BCAALO C[C@H](CNC(=O)N1CCCO1)[NH+]1CCOCC1 ZINC000225853985 386222197 /nfs/dbraw/zinc/22/21/97/386222197.db2.gz GMKPVXMQWJWGSI-SNVBAGLBSA-N 1 2 243.307 0.054 50 0 BCAALO Cc1[nH+]ccn1[C@@H](C)C(=O)NCCc1cn[nH]n1 ZINC000426716255 386461727 /nfs/dbraw/zinc/46/17/27/386461727.db2.gz XZCYLMURLSXQPX-QMMMGPOBSA-N 1 2 248.290 0.230 50 0 BCAALO Cc1[nH+]ccn1[C@@H](C)C(=O)NCCc1c[nH]nn1 ZINC000426716255 386461730 /nfs/dbraw/zinc/46/17/30/386461730.db2.gz XZCYLMURLSXQPX-QMMMGPOBSA-N 1 2 248.290 0.230 50 0 BCAALO Cc1[nH+]ccn1[C@@H](C)C(=O)NCCc1cnn[nH]1 ZINC000426716255 386461735 /nfs/dbraw/zinc/46/17/35/386461735.db2.gz XZCYLMURLSXQPX-QMMMGPOBSA-N 1 2 248.290 0.230 50 0 BCAALO O[C@H]1CCC[N@H+](Cc2nc(CC3CC3)no2)C1 ZINC000012315633 386593403 /nfs/dbraw/zinc/59/34/03/386593403.db2.gz TWAWRERLURVKJF-JTQLQIEISA-N 1 2 237.303 0.979 50 0 BCAALO O[C@H]1CCC[N@@H+](Cc2nc(CC3CC3)no2)C1 ZINC000012315633 386593408 /nfs/dbraw/zinc/59/34/08/386593408.db2.gz TWAWRERLURVKJF-JTQLQIEISA-N 1 2 237.303 0.979 50 0 BCAALO Cc1nc(C[N@@H+](C)[C@]2(CO)CCOC2)oc1C ZINC000330796348 386890637 /nfs/dbraw/zinc/89/06/37/386890637.db2.gz FULVELDSOMFOBA-LBPRGKRZSA-N 1 2 240.303 0.875 50 0 BCAALO Cc1nc(C[N@H+](C)[C@]2(CO)CCOC2)oc1C ZINC000330796348 386890641 /nfs/dbraw/zinc/89/06/41/386890641.db2.gz FULVELDSOMFOBA-LBPRGKRZSA-N 1 2 240.303 0.875 50 0 BCAALO CCC[C@H](C)[N@@H+]1CCOC[C@@H]1C(N)=O ZINC000192783429 387468725 /nfs/dbraw/zinc/46/87/25/387468725.db2.gz KHJFCCOUNVAAEH-DTWKUNHWSA-N 1 2 200.282 0.361 50 0 BCAALO CCC[C@H](C)[N@H+]1CCOC[C@@H]1C(N)=O ZINC000192783429 387468731 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ZINC000044867665 352467253 /nfs/dbraw/zinc/46/72/53/352467253.db2.gz WKXSUZARCLUFHG-SSDOTTSWSA-N 1 2 225.248 0.295 50 0 BCAALO C[C@H](C(=O)NC(N)=O)[N@@H+](C)Cc1ccco1 ZINC000044867665 352467255 /nfs/dbraw/zinc/46/72/55/352467255.db2.gz WKXSUZARCLUFHG-SSDOTTSWSA-N 1 2 225.248 0.295 50 0 BCAALO Cn1cc[nH+]c1CSc1ncnn1C ZINC000097375875 187840077 /nfs/dbraw/zinc/84/00/77/187840077.db2.gz AZAHWHKERHURLR-UHFFFAOYSA-N 1 2 209.278 0.841 50 0 BCAALO CC(C)N1C(=O)[C@@H]2Cc3[nH]c[nH+]c3CN2C1=O ZINC000003778648 188102074 /nfs/dbraw/zinc/10/20/74/188102074.db2.gz ZUUPGFIIJRAANH-VIFPVBQESA-N 1 2 234.259 0.507 50 0 BCAALO CC(C)N1C(=O)[C@@H]2Cc3[nH+]c[nH]c3CN2C1=O ZINC000003778648 188102076 /nfs/dbraw/zinc/10/20/76/188102076.db2.gz ZUUPGFIIJRAANH-VIFPVBQESA-N 1 2 234.259 0.507 50 0 BCAALO CCO[C@@H]1C[C@@H]1C(=O)N[C@H]1CCc2[nH+]ccn2C1 ZINC000248382628 353250881 /nfs/dbraw/zinc/25/08/81/353250881.db2.gz XOWSRSOFSIRVRQ-GARJFASQSA-N 1 2 249.314 0.739 50 0 BCAALO C[NH+](C)CC(=O)NC(=N)NC(=O)c1ccccc1 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