smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=[N+]([O-])c1cnc(C[N+](=O)CCO)n1CCO ZINC000001560972 342702769 /nfs/dbraw/zinc/70/27/69/342702769.db2.gz QEUCILJFKDZKEO-UXBLZVDNSA-N 1 0 244.207 -1.295 40 30 BAEBRO C#CCOC(=O)[C@@H](N)CCCNC(N)=[NH2+] ZINC000001857620 166194900 /nfs/dbraw/zinc/19/49/00/166194900.db2.gz DJMMUGPAPFFJQC-ZETCQYMHSA-N 1 0 212.253 -1.247 40 30 BAEBRO C(=CN=NC1NCCN1)N=NC1=[NH+]CCN1 ZINC000003593106 166225068 /nfs/dbraw/zinc/22/50/68/166225068.db2.gz SOPLPTZKLARLQW-ACFHMISVSA-N 1 0 222.256 -1.944 40 30 BAEBRO OCC(CO)(CO)[NH2+]C[C@H](S)CS ZINC000004706421 183033016 /nfs/dbraw/zinc/03/30/16/183033016.db2.gz VPIWWKUUUZMORW-LURJTMIESA-N 1 0 227.351 -1.480 40 30 BAEBRO C[N+](C)(CCNCC(N)=O)CC(N)=O ZINC000004878914 384086206 /nfs/dbraw/zinc/08/62/06/384086206.db2.gz UTFHZPOPCFMODX-UHFFFAOYSA-O 1 0 203.266 -2.377 40 30 BAEBRO C[C@@H]([NH3+])C(=O)N[C@@H](CO)[C@H](O)[C@H](N)C=O ZINC000005374388 346614824 /nfs/dbraw/zinc/61/48/24/346614824.db2.gz KBSVAZCLQHOLKP-MVIOUDGNSA-N 1 0 219.241 -3.302 40 30 in-vitro BAEBRO CC(C)=[NH+]n1cnc2c1NC(C)(C)N=C2C(N)=O ZINC000005601655 342766958 /nfs/dbraw/zinc/76/69/58/342766958.db2.gz QXPJQTLTGSMSQN-UHFFFAOYSA-N 1 0 248.290 -1.321 40 30 BAEBRO O=S1(=O)C[C@H]2NC(=NNCO)S[C@@H]2C1 ZINC000005613045 346283071 /nfs/dbraw/zinc/28/30/71/346283071.db2.gz WISURBBQQKQFJA-RFZPGFLSSA-N 1 0 237.306 -1.701 40 30 BAEBRO O=S1(=O)C[C@H]2NC(=NNCO)S[C@H]2C1 ZINC000005613050 346283067 /nfs/dbraw/zinc/28/30/67/346283067.db2.gz WISURBBQQKQFJA-UHNVWZDZSA-N 1 0 237.306 -1.701 40 30 BAEBRO O=S1(=O)C[C@@H]2NC(=NNCO)S[C@@H]2C1 ZINC000005613082 346283729 /nfs/dbraw/zinc/28/37/29/346283729.db2.gz WISURBBQQKQFJA-CRCLSJGQSA-N 1 0 237.306 -1.701 40 30 BAEBRO O=S1(=O)C[C@@H]2SC(=NNCO)N[C@H]2C1 ZINC000005613088 346283091 /nfs/dbraw/zinc/28/30/91/346283091.db2.gz WISURBBQQKQFJA-WHFBIAKZSA-N 1 0 237.306 -1.701 40 30 BAEBRO OCC(CO)(CO)[NH2+]C[C@@H](S)CS ZINC000005830242 384133372 /nfs/dbraw/zinc/13/33/72/384133372.db2.gz VPIWWKUUUZMORW-ZCFIWIBFSA-N 1 0 227.351 -1.480 40 30 BAEBRO NC(=[NH2+])NN=C[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)CO ZINC000006184874 527124974 /nfs/dbraw/zinc/12/49/74/527124974.db2.gz YVUGGMUAISSIIS-JQFPREEUSA-N 1 0 236.228 -4.319 40 30 BAEBRO NC(=[NH2+])NN=C[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)CO ZINC000006184875 527124013 /nfs/dbraw/zinc/12/40/13/527124013.db2.gz YVUGGMUAISSIIS-TVTHDMTBSA-N 1 0 236.228 -4.319 40 30 BAEBRO CNC(NCCC[C@@H]([NH3+])C(=O)[O-])=[NH+]C ZINC000006452004 173211594 /nfs/dbraw/zinc/21/15/94/173211594.db2.gz HVPFXCBJHIIJGS-ZCFIWIBFSA-N 1 0 202.258 -1.027 40 30 BAEBRO C[C@H]([NH3+])C(=O)N[C@H](CO)[C@H](O)[C@H](N)C=O ZINC000006486891 346650237 /nfs/dbraw/zinc/65/02/37/346650237.db2.gz KBSVAZCLQHOLKP-BDVNFPICSA-N 1 0 219.241 -3.302 40 30 BAEBRO CC(C=NNC1=[NH+]CCN1)=NN=C1NCCN1 ZINC000008622312 491087083 /nfs/dbraw/zinc/08/70/83/491087083.db2.gz RLKJLADFFIKRSF-QSPLRUFESA-N 1 0 236.283 -1.554 40 30 BAEBRO C#CCOC(=O)[C@H](N)CCCNC(N)=[NH2+] ZINC000008665721 166194740 /nfs/dbraw/zinc/19/47/40/166194740.db2.gz DJMMUGPAPFFJQC-SSDOTTSWSA-N 1 0 212.253 -1.247 40 30 BAEBRO CC(C=NNC(N)=[NH2+])=NNC(N)=S ZINC000011612776 342842082 /nfs/dbraw/zinc/84/20/82/342842082.db2.gz JAOTZFBCSVQHEE-WVFLHGFDSA-N 1 0 201.259 -1.336 40 30 BAEBRO O=[N+]([O-])c1cnc(C[N+](=O)CCO)n1CCO ZINC000012948431 342861610 /nfs/dbraw/zinc/86/16/10/342861610.db2.gz QEUCILJFKDZKEO-POHAHGRESA-N 1 0 244.207 -1.295 40 30 BAEBRO C[C@H]([NH3+])C(=O)N[C@@H](CO)[C@H](O)[C@H](N)C=O ZINC000017064468 347230363 /nfs/dbraw/zinc/23/03/63/347230363.db2.gz KBSVAZCLQHOLKP-BNHYGAARSA-N 1 0 219.241 -3.302 40 30 BAEBRO CC(=NNC(N)=[NH2+])c1cnn(C(N)=[NH2+])c1C ZINC000017142711 187252026 /nfs/dbraw/zinc/25/20/26/187252026.db2.gz HDHWDPQPZSKQTJ-CPSFFCFKSA-N 1 0 222.256 -1.070 40 30 BAEBRO CC(C=NNC1=[NH+]CCN1)=NN=C1NCCN1 ZINC000017324570 342923504 /nfs/dbraw/zinc/92/35/04/342923504.db2.gz RLKJLADFFIKRSF-MKFXEVHTSA-N 1 0 236.283 -1.554 40 30 BAEBRO NC(=[NH2+])NC(=[NH2+])NCCS(=O)(=O)[O-] ZINC000031792617 181188064 /nfs/dbraw/zinc/18/80/64/181188064.db2.gz BGEINMCPLNPRHW-UHFFFAOYSA-N 1 0 209.231 -2.328 40 30 BAEBRO C[C@@H]([NH3+])C(=O)N[C@H](CO)[C@H](O)[C@H](N)C=O ZINC000031949768 175799082 /nfs/dbraw/zinc/79/90/82/175799082.db2.gz KBSVAZCLQHOLKP-DBRKOABJSA-N 1 0 219.241 -3.302 40 30 in-vitro BAEBRO C[C@H](O)C[C@@H]([C@H](O)/C=N\NC(N)=S)[NH+](C)C ZINC000056656110 384914736 /nfs/dbraw/zinc/91/47/36/384914736.db2.gz MSMBGNRBLMLLRG-FJCKCNRNSA-N 1 0 248.352 -1.133 40 30 BAEBRO C[C@@H](O)C[C@@H]([C@H](O)/C=N\NC(N)=S)[NH+](C)C ZINC000056656112 384913569 /nfs/dbraw/zinc/91/35/69/384913569.db2.gz MSMBGNRBLMLLRG-UBMQDORASA-N 1 0 248.352 -1.133 40 30 BAEBRO CC(C=NNC(N)=[NH2+])=NNC(N)=S ZINC000104068832 384797842 /nfs/dbraw/zinc/79/78/42/384797842.db2.gz JAOTZFBCSVQHEE-ASSCROQFSA-N 1 0 201.259 -1.336 40 30 BAEBRO CC(C=NNC(N)=[NH2+])=NNC(N)=S ZINC000104068838 384797363 /nfs/dbraw/zinc/79/73/63/384797363.db2.gz JAOTZFBCSVQHEE-YCRYFRDGSA-N 1 0 201.259 -1.336 40 30 BAEBRO C(=CN=NC1NCCN1)N=NC1=[NH+]CCN1 ZINC000104309853 166225310 /nfs/dbraw/zinc/22/53/10/166225310.db2.gz SOPLPTZKLARLQW-GFIWHYBVSA-N 1 0 222.256 -1.944 40 30 BAEBRO C(=CN=NC1NCCN1)N=NC1=[NH+]CCN1 ZINC000104309856 166226055 /nfs/dbraw/zinc/22/60/55/166226055.db2.gz SOPLPTZKLARLQW-FUJGBLOQSA-N 1 0 222.256 -1.944 40 30 BAEBRO CC(C=NNC1=[NH+]CCN1)=NN=C1NCCN1 ZINC000104389784 384826850 /nfs/dbraw/zinc/82/68/50/384826850.db2.gz RLKJLADFFIKRSF-GEMWTQJRSA-N 1 0 236.283 -1.554 40 30 BAEBRO CC(C=NNC1=[NH+]CCN1)=NN=C1NCCN1 ZINC000104389788 384828170 /nfs/dbraw/zinc/82/81/70/384828170.db2.gz RLKJLADFFIKRSF-LRSUZXNRSA-N 1 0 236.283 -1.554 40 30 BAEBRO [NH3+]CC(=O)NCC(=O)ON1C(=O)CCC1=O ZINC000196964729 343977463 /nfs/dbraw/zinc/97/74/63/343977463.db2.gz AJOFISLHLYJMSI-UHFFFAOYSA-N 1 0 229.192 -2.332 40 30 BAEBRO CC(=O)N[C@H](CCCNC(N)=[NH2+])C(N)=O ZINC000197375622 388622302 /nfs/dbraw/zinc/62/23/02/388622302.db2.gz ZWAIIHKSWHGLFY-ZCFIWIBFSA-N 1 0 215.257 -1.970 40 30 BAEBRO NC(=[NH2+])NCCCC(=O)ON1C(=O)CCC1=O ZINC000231431385 368417475 /nfs/dbraw/zinc/41/74/75/368417475.db2.gz YQENELIAWNUXRG-UHFFFAOYSA-N 1 0 242.235 -1.353 40 30 BAEBRO C#CCN1CCCN(C2C[NH2+]C2)S1(=O)=O ZINC000409429708 343806103 /nfs/dbraw/zinc/80/61/03/343806103.db2.gz DFEHFRGUNMAIRF-UHFFFAOYSA-N 1 0 229.305 -1.156 40 30 BAEBRO C#CCN1CCN([C@@H]2CC[NH2+]C2)S1(=O)=O ZINC000409432870 343828139 /nfs/dbraw/zinc/82/81/39/343828139.db2.gz PHBRALWGOTWRCS-SECBINFHSA-N 1 0 229.305 -1.156 40 30 BAEBRO C#CCN1CCN([C@H]2CC[NH2+]C2)S1(=O)=O ZINC000409432873 343828002 /nfs/dbraw/zinc/82/80/02/343828002.db2.gz PHBRALWGOTWRCS-VIFPVBQESA-N 1 0 229.305 -1.156 40 30 BAEBRO C#CCN1CCN(C2C[NH2+]C2)S1(=O)=O ZINC000409433274 343832158 /nfs/dbraw/zinc/83/21/58/343832158.db2.gz QZGYXDXDPAJBEO-UHFFFAOYSA-N 1 0 215.278 -1.546 40 30 BAEBRO Cn1c(=O)c(C#N)cn(CCC[NH3+])c1=O ZINC000409441374 369978100 /nfs/dbraw/zinc/97/81/00/369978100.db2.gz PCOMNFIFVPJNDH-UHFFFAOYSA-N 1 0 208.221 -1.233 40 30 BAEBRO Cn1c(=O)c(C#N)cn([C@@H]2CC[NH2+]C2)c1=O ZINC000409442106 343857318 /nfs/dbraw/zinc/85/73/18/343857318.db2.gz SWJNTWHQGVBFMB-MRVPVSSYSA-N 1 0 220.232 -1.047 40 30 BAEBRO Cn1c(=O)c(C#N)cn([C@H]2CC[NH2+]C2)c1=O ZINC000409442108 369978488 /nfs/dbraw/zinc/97/84/88/369978488.db2.gz SWJNTWHQGVBFMB-QMMMGPOBSA-N 1 0 220.232 -1.047 40 30 BAEBRO Cn1c(=O)c(C#N)cn(C2C[NH2+]C2)c1=O ZINC000409442658 344467338 /nfs/dbraw/zinc/46/73/38/344467338.db2.gz YUSGPUWLPQAMGX-UHFFFAOYSA-N 1 0 206.205 -1.437 40 30 BAEBRO