smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
NS(=O)(=O)c1ccc(CCNC(=O)COC(=O)[C@@H]2C[C@H](O)CN2S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1	108835079	XLMKPHJHFGQMDB-YJBOKZPZSA-N	556.575	-0.732	5	40	KBBB	
C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)Nc1ccc([N+](=O)[O-])cc1	71788494	OVDKLYABPRRXIH-WBAXXEDZSA-N	593.642	-0.055	5	40	KBBB	
N=C(N)NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCC(=O)N1)C(=O)Nc1ccc([N+](=O)[O-])cc1	13537616	WPVINHLVHHPBMK-ULQDDVLXSA-N	502.532	-0.449	5	40	KBBB	
O=C(C(Cn1c(SC(C(=O)N2CCOCC2)C(=O)N2CCOCC2)nc2cc([N+](=O)[O-])ccc21)C(=O)N1CCOCC1)N1CCOCC1	150461402	KTDRJQFENOQVGX-UHFFFAOYSA-N	689.748	-0.543	5	40	KBBB	
COc1ccc(Cn2c(=O)cnn([C@@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)c2=O)cc1[N+](=O)[O-]	70670043	FQDBJBNMFAUXJY-PFKOEMKTSA-N	608.513	-0.374	5	40	KBBB	biogenic
N=C(N)NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)c1ccccc1N)C(=O)NCC(=O)NCc1ccc([N+](=O)[O-])cc1	70670038	ZLQLGLFGTQNAAJ-VXKWHMMOSA-N	581.634	-0.038	5	40	KBBB	biogenic
Cc1cc2n(C[C@H](O)[C@H](O)[C@H](O)CO[P@](=O)(O)O[P@](=O)(O)OC[C@@H]3O[C@H](n4cnc5c(N)ncnc54)[C@@H](O)[C@H]3O)c3nc(O)nc(O)c3nc-2c(=S)c1C	1560406132	ZPSYGSQNTFULQY-PIMTUGGGSA-N	817.624	-0.937	5	40	KBBB	
Cn1c(=O)c2c(ncn2CC(=O)OCC(=O)Nc2ncc(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)s2)n(C)c1=O	102922333	PHWZDYCMDMHJQD-UHFFFAOYSA-N	563.530	-0.187	5	40	KBBB	
Cc1cc2n(C[C@H](O)[C@H](O)[C@H](O)CO[P@](=O)(O)O[P@](=O)(O)OC[C@@H]3O[C@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c3nc(O)nc(O)c3nc-2c(=S)c1C	1560406131	ZPSYGSQNTFULQY-KBKIWECMSA-N	817.624	-0.937	5	40	KBBB	
Cc1cc2n(C[C@H](O)[C@H](O)[C@H](O)CO[P@](=O)(O)O[P@](=O)(O)OC[C@@H]3O[C@H](n4cnc5c(N)ncnc54)[C@H](O)[C@H]3O)c3nc(O)nc(O)c3nc-2c(=S)c1C	1560406133	ZPSYGSQNTFULQY-YLYFSOJYSA-N	817.624	-0.937	5	40	KBBB	
COc1nn([C@@H](C)C(=O)N[C@H]2C(=O)N3C(C(=O)O)=C(CSc4nnnn4C)CS[C@H]23)cc1[N+](=O)[O-]	97945381	SPVNGDNLBRMTCU-GMWGIVOKSA-N	525.529	-0.585	5	40	KBBB	
Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H]2O[C@@]3(O[C@@H]21)C([N+](=O)[O-])=CC([N+](=O)[O-])=C[C@@H]3[N+](=O)[O-]	1529035895	DSFVPALDDWRTFF-AVOXNUIRSA-N	718.271	-0.890	5	40	KBBB	
CCS[C@H]([C@@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])[C@H](O)[C@H](O)[C@H](O)CO)n1cc(C)c(=O)[nH]c1=O	4822910	BLSNYUKCDZAYKQ-RIUYPTKQSA-N	515.501	-0.531	5	40	KBBB	
COC(=O)[C@@H](NC(=O)c1ccc(C)c2oc3c(C)c(=O)c(N)c(C(=O)N[C@@H](C(=O)OC)[C@H](C)O)c-3nc12)[C@@H](C)O	5742727	ZWYJDRQJUUWDLW-FCLUMBPUSA-N	558.544	-0.204	5	40	KBBB	
CCOC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2C(c2c(O)n(C)c(=O)n(C)c2=O)c2c(O)n(C)c(=O)n(C)c2=O)CC1	101551691	YSPISPJXNPHIDP-UHFFFAOYSA-N	601.573	-0.741	5	40	KBBB	
COc1nn([C@@H](C)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(CSc4nnnn4C)CS[C@H]23)cc1[N+](=O)[O-]	97945383	SPVNGDNLBRMTCU-VYSGVJLMSA-N	525.529	-0.585	5	40	KBBB	
O=C(NC[C@H](O)CO)c1c(I)c(C(=O)NC[C@H](O)CO)c(I)c([N+](=O)[O-])c1I	160020256	BXYMAXCDVMPJNS-WDSKDSINSA-N	735.007	-0.425	5	40	KBBB	
COc1ccc(Cn2c(=O)cnn([C@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)c2=O)cc1[N+](=O)[O-]	70670044	FQDBJBNMFAUXJY-ZXGKGEBGSA-N	608.513	-0.374	5	40	KBBB	biogenic
O=C(NC[C@H](O)CO)c1c(I)c(C(=O)NC[C@@H](O)CO)c(I)c([N+](=O)[O-])c1I	160020362	BXYMAXCDVMPJNS-OLQVQODUSA-N	735.007	-0.425	5	40	KBBB	
Cc1cc2n(C[C@H](O)[C@H](O)[C@H](O)CO[P@](=O)(O)O[P@](=O)(O)OC[C@@H]3O[C@H](n4cnc5c(N)ncnc54)[C@@H](O)[C@@H]3O)c3nc(O)nc(O)c3nc-2c(=S)c1C	1560406130	ZPSYGSQNTFULQY-JVUNKVEOSA-N	817.624	-0.937	5	40	KBBB	
COC(=O)[C@@H](NC(=O)c1ccc(C)c2oc3c(C)c(=O)c(N)c(C(=O)N[C@@H](C(=O)OC)[C@@H](C)O)c-3nc12)[C@@H](C)O	5742725	ZWYJDRQJUUWDLW-YQPCPPDFSA-N	558.544	-0.204	5	40	KBBB	
O=C(OCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])C1=NN(C(=O)CCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])C[C@@H]1c1ccccc1	102888783	VBZZZFGLPUSYJU-LLVKDONJSA-N	558.329	-0.740	5	40	KBBB	
N=C(N)NCCC[C@H](NC(=O)CNC(=O)[C@@H](CCCNC(=N)N)NC(=O)OCc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1	96210410	WIQWZMXJFYDPOU-YADHBBJMSA-N	641.690	-0.044	5	40	KBBB	
Nc1ccccc1C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)C(=O)O	71788513	RQLMBNGGUMATLG-BZSNNMDCSA-N	529.506	-0.224	5	40	KBBB	
C[C@@H](OC(=O)CNS(=O)(=O)c1ccc(N)c([N+](=O)[O-])c1)C(=O)Nc1ccc(S(N)(=O)=O)cc1	12516991	MCGICHYWTJWQJM-SNVBAGLBSA-N	501.499	-0.327	5	40	KBBB	
COc1nn([C@H](C)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(CSc4nnnn4C)CS[C@H]23)cc1[N+](=O)[O-]	97945384	SPVNGDNLBRMTCU-PQSNRUSQSA-N	525.529	-0.585	5	40	KBBB	
CCCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)[C@H](CCCC)NC(=O)[C@@H](NC(=O)[C@@H](N)CCCNC(=N)N)C(C)C)C(N)=O	1350726981	SKVRTIXPQZQNMQ-APYWWOEASA-N	891.041	-0.957	5	40	KBBB	
Cc1cc([N+](=O)[O-])nn1[C@@H](C)C(=O)N[C@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@H]12	9431474	XXQHIEVIGDPRPS-PEGZWESCSA-N	509.530	-0.285	5	40	KBBB	
CN1CCN(c2ccc(C(=O)N3CCN(S(=O)(=O)c4cc(C(N)=O)n(C)c4)CC3)cc2[N+](=O)[O-])CC1	14074881	MESNZBLCPXNTER-UHFFFAOYSA-N	519.584	-0.069	5	40	KBBB	
CC(=O)N[C@H]1[C@H](O[C@H]2O[C@@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)[C@@H](O)[C@H](CO)O[C@@H]1Oc1ccc([N+](=O)[O-])cc1	253611407	NULURJYXRHZLHJ-JZTGRXIASA-N	672.593	-0.975	5	40	KBBB	in-vitro
NS(=O)(=O)c1ccc(CCNC(=O)COC(=O)[C@H]2C[C@H](O)CN2S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1	103128860	XLMKPHJHFGQMDB-MAUKXSAKSA-N	556.575	-0.732	5	40	KBBB	
NS(=O)(=O)c1ccc(CCNC(=O)COC(=O)[C@H]2C[C@@H](O)CN2S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1	103128855	XLMKPHJHFGQMDB-CRAIPNDOSA-N	556.575	-0.732	5	40	KBBB	
O=C1c2c(c3c4ccc(O)cc4n([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3c3[nH]c4cc(O)ccc4c23)C(=O)N1NC(CO)CO	3946372	QMVPQBFHUJZJCS-NTKFZFFISA-N	608.560	-0.734	5	40	KBBB	investigational
Nc1nc(N2CCN(c3nc(N)c([N+](=O)[O-])c(N4CCOCC4)n3)CC2)nc(N2CCOCC2)c1[N+](=O)[O-]	97984941	XIWQGGROVVQKDS-UHFFFAOYSA-N	532.522	-0.753	5	40	KBBB	
O=[N+]([O-])N(CCN(CC(Br)([N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])CC(Br)([N+](=O)[O-])[N+](=O)[O-]	100495021	RIOYVMCZLHXDRJ-UHFFFAOYSA-N	543.982	-0.822	5	40	KBBB	
C[C@H](OC(=O)CNS(=O)(=O)c1ccc(N)c([N+](=O)[O-])c1)C(=O)Nc1ccc(S(N)(=O)=O)cc1	12516992	MCGICHYWTJWQJM-JTQLQIEISA-N	501.499	-0.327	5	40	KBBB	
Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H]2O[C@@]3(O[C@@H]21)C([N+](=O)[O-])=CC([N+](=O)[O-])=C[C@H]3[N+](=O)[O-]	1529035897	DSFVPALDDWRTFF-WPDMDPCDSA-N	718.271	-0.890	5	40	KBBB	
Cc1cc([N+](=O)[O-])nn1[C@H](C)C(=O)N[C@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]12	22833755	XXQHIEVIGDPRPS-SXKNGAHQSA-N	509.530	-0.285	5	40	KBBB	
CC(=O)OC[C@H]1O[C@@H](OC(C)=O)[C@@H](N[C@@H]2CC[C@H]([N+](=O)[O-])C[C@@H]2[N+](=O)[O-])[C@@H](OC(C)=O)[C@@H]1OC(C)=O	33714197	UCPFDBPCKOQFIK-ZHHSRHCRSA-N	519.460	-0.498	5	40	KBBB	
CCS[C@@H]([C@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])[C@H](O)[C@H](O)[C@H](O)CO)n1cc(C)c(=O)[nH]c1=O	4822905	BLSNYUKCDZAYKQ-JLOCXQCDSA-N	515.501	-0.531	5	40	KBBB	
CC1=C(C(=O)Nc2cc(=O)n(C)c(=O)n2C)C(c2cccc([N+](=O)[O-])c2)C(C(=O)Nc2cc(=O)n(C)c(=O)n2C)=C(C)N1	73333675	MVEUAEJCMOZTJY-UHFFFAOYSA-N	592.569	-0.098	5	40	KBBB	
CCS[C@H]([C@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])[C@H](O)[C@H](O)[C@H](O)CO)n1cc(C)c(=O)[nH]c1=O	4822906	BLSNYUKCDZAYKQ-MAPUTHEBSA-N	515.501	-0.531	5	40	KBBB	
NS(=O)(=O)c1ccc(CCNC(=O)C(=O)NC[C@@H]2OCCN2S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1	10708643	OADOZGSBTPKXJT-SFHVURJKSA-N	541.564	-0.936	5	40	KBBB	
CC(C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)c1ccccc1N)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](C)C(=O)NCCNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(C)C	301320023	JMODCTCFSAOKLF-HOUVTAATSA-N	870.922	-0.915	5	40	KBBB	
CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc([N+](=O)[O-])cc1)C(C)C)C(C)C	150341027	SIOKOOKURWWOID-PZQVQNRFSA-N	679.684	-0.742	5	40	KBBB	
C[C@H](NC(=O)CCC(=O)O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)Nc1ccc([N+](=O)[O-])cc1	71788483	DKQHAQUESIKHGC-XSWJXKHESA-N	548.553	-0.097	5	40	KBBB	
NS(=O)(=O)c1ccc(CCNC(=O)C(=O)NC[C@H]2OCCN2S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1	10708644	OADOZGSBTPKXJT-GOSISDBHSA-N	541.564	-0.936	5	40	KBBB	
CC(=O)N[C@@H]1[C@H](Oc2ccc([N+](=O)[O-])cc2)O[C@H](CO)[C@H](O)[C@H]1O[C@H]1O[C@@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	253611409	NULURJYXRHZLHJ-MMZXJSMHSA-N	672.593	-0.975	5	40	KBBB	in-vitro
Cc1cc([N+](=O)[O-])nn1[C@H](C)C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]12	22833763	XXQHIEVIGDPRPS-UQHVFFSPSA-N	509.530	-0.285	5	40	KBBB	
O=C(OCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])C1=NN(C(=O)CCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])C[C@H]1c1ccccc1	102888781	VBZZZFGLPUSYJU-NSHDSACASA-N	558.329	-0.740	5	40	KBBB	
COC(=O)[C@@H](NC(=O)c1c2nc3c(C(=O)N[C@H](C(=O)OC)[C@@H](C)O)ccc(C)c3oc-2c(C)c(=O)c1N)[C@@H](C)O	5742724	ZWYJDRQJUUWDLW-UDVXPWBQSA-N	558.544	-0.204	5	40	KBBB	
C[C@H](NC(=O)CCC(=O)O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc([N+](=O)[O-])cc1	71788486	MBLUIJQGADPFTG-USJZOSNVSA-N	592.562	-0.642	5	40	KBBB	
C[C@H](NC(=O)CCC(=O)O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)Nc1ccc([N+](=O)[O-])cc1	71788475	XHCDPNOVUNAIPA-FVCZOJIISA-N	633.663	-0.853	5	40	KBBB	in-vitro
CNC(=O)CC[C@@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)NCC(=O)NC	6002337	SJVUOGDIUJCWIF-IAGOWNOFSA-N	522.559	-0.096	5	40	KBBB	
COC(=O)[C@@H](NC(=O)c1c2nc3c(C(=O)N[C@H](C(=O)OC)[C@@H](C)O)ccc(C)c3oc-2c(C)c(=O)c1N)[C@H](C)O	5742726	ZWYJDRQJUUWDLW-YIFBXAAPSA-N	558.544	-0.204	5	40	KBBB	
O=[N+]([O-])c1cc(S(=O)(=O)c2ccc(N(CCO)CCO)c([N+](=O)[O-])c2)ccc1N(CCO)CCO	4522840	YGVZLUGOCAEMKY-UHFFFAOYSA-N	514.513	-0.082	5	40	KBBB	
CNC(=O)CC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)NCC(=O)NC	6002325	SJVUOGDIUJCWIF-IRXDYDNUSA-N	522.559	-0.096	5	40	KBBB	
C[C@H](NC(=O)CCC(=O)O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)Nc1ccc([N+](=O)[O-])cc1	71788474	YZDFMSJNAHKTFX-LNMJFAINSA-N	606.589	-0.252	5	40	KBBB	in-vitro
Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H]2O[C@]3(O[C@@H]21)C([N+](=O)[O-])=CC([N+](=O)[O-])=C[C@@H]3[N+](=O)[O-]	1529035896	DSFVPALDDWRTFF-QPXZHNMMSA-N	718.271	-0.890	5	40	KBBB	
O=C(NC[C@@H](O)CO)c1c(I)c(C(=O)NC[C@@H](O)CO)c(I)c([N+](=O)[O-])c1I	160020466	BXYMAXCDVMPJNS-PHDIDXHHSA-N	735.007	-0.425	5	40	KBBB	
Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H]2O[C@]3(O[C@@H]21)C([N+](=O)[O-])=CC([N+](=O)[O-])=C[C@H]3[N+](=O)[O-]	1529035898	DSFVPALDDWRTFF-YPBYBCDZSA-N	718.271	-0.890	5	40	KBBB	
O=C1c2cc(S(=O)(=O)NCCO)cc([N+](=O)[O-])c2-c2c1cc(S(=O)(=O)NCCO)cc2[N+](=O)[O-]	100502359	QMVHTRJKXYEPAF-UHFFFAOYSA-N	516.466	-0.744	5	40	KBBB	
CC(=O)OC[C@H]1O[C@@H](OC(C)=O)[C@H](N[C@@H]2CC[C@H]([N+](=O)[O-])C[C@@H]2[N+](=O)[O-])[C@@H](OC(C)=O)[C@@H]1OC(C)=O	37246040	UCPFDBPCKOQFIK-RWCSFIAYSA-N	519.460	-0.498	5	40	KBBB	
Cc1cc([N+](=O)[O-])nn1[C@H](C)C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@H]12	9431479	XXQHIEVIGDPRPS-BGFNQPPGSA-N	509.530	-0.285	5	40	KBBB	
CNC(=O)CC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)NCC(=O)NC	6002332	SJVUOGDIUJCWIF-DLBZAZTESA-N	522.559	-0.096	5	40	KBBB	
N=C(N)NCCC[C@H](NC(=O)[C@H]1CCCN1C(=O)c1ccccc1N)C(=O)NCC(=O)NCc1ccc([N+](=O)[O-])cc1	104021975	ZLQLGLFGTQNAAJ-FCHUYYIVSA-N	581.634	-0.038	5	40	KBBB	
CCS[C@@H]([C@@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])[C@H](O)[C@H](O)[C@H](O)CO)n1cc(C)c(=O)[nH]c1=O	4822909	BLSNYUKCDZAYKQ-OCABDXPQSA-N	515.501	-0.531	5	40	KBBB	
Cc1cc([N+](=O)[O-])nn1[C@@H](C)C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@H]12	9431478	XXQHIEVIGDPRPS-IYYOCNSZSA-N	509.530	-0.285	5	40	KBBB	
O=C(CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)NCCNC(=O)CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O	8442720	BABWLIQJKBECLM-UHFFFAOYSA-N	524.402	-0.372	5	40	KBBB	
CC(C)C[C@@H](N)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@@H](C)O	15722286	IBFUBQKPPLZOLE-ZSGPHXLJSA-N	508.580	-0.480	5	40	KBBB	
CC(=O)N[C@@H]1[C@H](Oc2ccc([N+](=O)[O-])cc2)O[C@@H](CO)[C@H](O)[C@H]1O[C@H]1O[C@@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	253611408	NULURJYXRHZLHJ-MLRKKFSLSA-N	672.593	-0.975	5	40	KBBB	in-vitro
C[C@H](NC(=O)CNC(=O)Cc1ccccc1N)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)C(=O)N[C@@H](CC(=O)O)C(=O)O	1350726959	ACSHLCGDQUBQBV-RRXIKBFASA-N	917.930	-0.959	5	40	KBBB	
O=C(NCC(CN1CCN(CC(CNC(=O)c2ccccc2)([N+](=O)[O-])[N+](=O)[O-])CC1)([N+](=O)[O-])[N+](=O)[O-])c1ccccc1	33355066	HKMUFVXSKSHPQA-UHFFFAOYSA-N	588.534	-0.037	5	40	KBBB	
NS(=O)(=O)c1ccc(CCNC(=O)COC(=O)[C@@H]2C[C@@H](O)CN2S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1	108835075	XLMKPHJHFGQMDB-QAPCUYQASA-N	556.575	-0.732	5	40	KBBB	
CC(=O)OC[C@@H]1O[C@@H](OC(C)=O)[C@@H](N[C@@H]2CC[C@H]([N+](=O)[O-])C[C@@H]2[N+](=O)[O-])[C@@H](OC(C)=O)[C@@H]1OC(C)=O	33714198	UCPFDBPCKOQFIK-YSKUOOHISA-N	519.460	-0.498	5	40	KBBB	
CC(=O)N[C@H]1[C@H](O[C@H]2O[C@@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)[C@@H](O)[C@@H](CO)O[C@@H]1Oc1ccc([N+](=O)[O-])cc1	253611410	NULURJYXRHZLHJ-OTFUIIRISA-N	672.593	-0.975	5	40	KBBB	in-vitro
COc1nn([C@H](C)C(=O)N[C@H]2C(=O)N3C(C(=O)O)=C(CSc4nnnn4C)CS[C@H]23)cc1[N+](=O)[O-]	97945382	SPVNGDNLBRMTCU-IDAGWBSOSA-N	525.529	-0.585	5	40	KBBB	
CNC(=O)CC[C@@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)NCC(=O)NC	6002328	SJVUOGDIUJCWIF-SJORKVTESA-N	522.559	-0.096	5	40	KBBB	
Cc1cc([N+](=O)[O-])nn1[C@H](C)C(=O)N[C@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@H]12	9431476	XXQHIEVIGDPRPS-OTDPEBBPSA-N	509.530	-0.285	5	40	KBBB