bb_id stringlengths 14 14 | smiles stringlengths 1 418 |
|---|---|
URSA-BB-000100 | Nc1c(F)cccc1C(=O)C(F)(F)F |
URSA-BB-000101 | COC(=O)c1cc(Br)c2c(c1)ncn2C1CCCC1 |
URSA-BB-000102 | N#CC(C(=O)C1CC1)c1ccc(Cl)cc1 |
URSA-BB-000103 | CN(C)CCOc1ccc(F)cc1C#N |
URSA-BB-000104 | O=Cc1cncc(-c2cccc(C(F)(F)F)c2)c1 |
URSA-BB-000105 | O=c1cnc2ccccc2n1CCS(=O)(=O)F |
URSA-BB-000106 | O=c1[nH]c2ccccc2c(=O)c2ccccc12 |
URSA-BB-000107 | O=C(O)CSCC(=O)Nc1ccc(Cl)c(Cl)c1 |
URSA-BB-000108 | Cc1cc(C)n(-c2cccc(C(=O)O)c2)n1 |
URSA-BB-000109 | NNC(=O)c1cccc2[nH]ncc12 |
URSA-BB-000110 | Cc1cc(Br)ccc1C#N |
URSA-BB-000111 | COc1cc(/C=C/C(=O)N2CCN(CC(=O)N3CCCC3)CC2)cc(OC)c1OC |
URSA-BB-000112 | CSc1cccc(B2OC(C)(C)C(C)(C)O2)c1 |
URSA-BB-000113 | Cc1ncc(Cl)c(O)n1 |
URSA-BB-000114 | CC(C)(C)OC(=O)NC1(CO)CC1(F)F |
URSA-BB-000115 | CC(=O)OC1(C(C)=O)CCC2C3C=C(Cl)C4=CC(=O)C5CC5C4(C)C3CCC21C |
URSA-BB-000116 | NCc1cnc(Cl)c(F)c1 |
URSA-BB-000117 | O=C(O)C1(c2ccc(Br)cc2)CC2(C1)OCCO2 |
URSA-BB-000118 | COCCOCCO |
URSA-BB-000119 | CCN(CC)c1nc(N)c2nc[nH]c2n1 |
URSA-BB-000120 | OC[C@H]1O[C@H](CO)[C@@H](O)[C@@H]1O |
URSA-BB-000121 | COc1cc(OC)c(OC)cc1Br |
URSA-BB-000122 | O=Cc1nc2ccccc2n1C1CC1 |
URSA-BB-000123 | COC(=O)c1cc(Br)c(=O)n(C)n1 |
URSA-BB-000124 | O=[N+]([O-])c1ccc(C=Cc2ccc([N+](=O)[O-])cc2)cc1 |
URSA-BB-000125 | CC(C)(C)OC(=O)N1CCC2(CC1)CC(=O)CO2 |
URSA-BB-000126 | OB(O)c1cc(C(F)(F)F)nn1C1CCCCO1 |
URSA-BB-000127 | COc1cc(Cl)ccc1Br |
URSA-BB-000128 | Cc1ccc(S(=O)(=O)OCCOC2CC2)cc1 |
URSA-BB-000129 | CCc1ccc(OC(C)(C)C)cc1 |
URSA-BB-000130 | O=Cc1cnc2n[nH]cc2c1 |
URSA-BB-000131 | CO[C@@H]1CC[C@]2(C(=O)O)C[C@H]12 |
URSA-BB-000132 | CON(C)C(=O)c1cnc(C)cn1 |
URSA-BB-000133 | NNC(=O)c1ccc(-c2ccccc2)cc1 |
URSA-BB-000134 | C=CCO[C@@H]1[C@@H](O)[C@H](O)O[C@H](CO)[C@H]1O |
URSA-BB-000135 | COC(=O)c1cccc2nc[nH]c12 |
URSA-BB-000136 | O=C(O)/C=C/C=C/c1ccccc1 |
URSA-BB-000137 | Cn1nc(-c2ccc(Cl)cc2)cc1O |
URSA-BB-000138 | CN(Cc1ccc(Cl)cc1)C(=N)N |
URSA-BB-000139 | O=C1NC(=O)N2CCCC12 |
URSA-BB-000140 | O=C1Nc2ccc(S(=O)(=O)Cl)cc2CO1 |
URSA-BB-000141 | NCCN1C(=O)CNC1=O |
URSA-BB-000142 | O=C(O)CCC(=O)Nc1ccccc1Cl |
URSA-BB-000143 | C=CC(=O)O[Si](C)(C)C |
URSA-BB-000144 | O=C(O)CC1OCC=C2CN3CCC45C6=CC(=O)C(=O)C([N+](=O)[O-])=C6NC4C1C2CC35 |
URSA-BB-000145 | COc1ccc(C(F)(F)F)c(CBr)c1 |
URSA-BB-000146 | Cc1[nH]cnc1C=O |
URSA-BB-000147 | O=C1CNC(=O)C(c2ccc(Cl)cc2)N1 |
URSA-BB-000148 | O=C(O)c1cccc(Nc2ccccc2)c1 |
URSA-BB-000149 | C[Si](C)(C)c1ccccc1[Si](C)(C)C |
URSA-BB-000150 | Cc1ccc(S(=O)(=O)OCCOCCO)cc1 |
URSA-BB-000151 | CC(C)(C)OC(=O)N1CC(C(=O)O)C2CCCC21 |
URSA-BB-000152 | NS(=O)(=O)c1ccc(F)cc1Br |
URSA-BB-000153 | O=C1N=c2ccc([N+](=O)[O-])cc2=NC1=O |
URSA-BB-000154 | CNC(=O)c1cc(F)ccc1N |
URSA-BB-000155 | ClCC12CCN(CC1)CC2 |
URSA-BB-000156 | C[Sn](C)(C)c1ccc2ccncc2c1 |
URSA-BB-000157 | CC(C)(C)OC(=O)[C@@H]1CCC[C@H]1C=O |
URSA-BB-000158 | COC(=O)c1cc(OC)c(Br)cn1 |
URSA-BB-000159 | CCC(C)(C)OC |
URSA-BB-000160 | Brc1ccc2ccccc2c1 |
URSA-BB-000161 | O=C1N[C@H]2C=C[C@H]1C2 |
URSA-BB-000162 | COC(=O)c1cc2cccnc2nc1Cl |
URSA-BB-000163 | COc1cccc(C=O)c1OCc1cccc(Br)c1 |
URSA-BB-000164 | COC(OC)c1ccc(Br)c(C(F)(F)F)c1 |
URSA-BB-000165 | CC(C#N)Oc1c(Cl)cccc1Cl |
URSA-BB-000166 | CCc1nc(-c2ccc(C(=O)OC)cc2)no1 |
URSA-BB-000167 | Cc1cncc(N)c1 |
URSA-BB-000168 | COc1ccc(OC)c([N+](=O)[O-])c1C=O |
URSA-BB-000169 | COc1ccc(N)c(C(=O)OC(C)C)c1 |
URSA-BB-000170 | CC(=O)c1cccc(-c2ccc(Cl)cc2)c1 |
URSA-BB-000171 | Cc1c([N+](=O)[O-])cc2c(c1[N+](=O)[O-])C(C)(C)CC2(C)C |
URSA-BB-000172 | Cc1n[nH]c(-c2ccc(Br)cn2)n1 |
URSA-BB-000173 | Clc1ncnc2oc(-c3ccccc3)c(-c3ccccc3)c12 |
URSA-BB-000174 | NC(=O)CC[C@@H](NC(=O)OCc1ccccc1)C(N)=O |
URSA-BB-000175 | O=C(O)CCCC1=NS(=O)(=O)c2ccccc2N1 |
URSA-BB-000176 | NCC(O)CO |
URSA-BB-000177 | CSC(=NC#N)Nc1ccccc1 |
URSA-BB-000178 | CCOC(=O)c1ccc2nccn2c1 |
URSA-BB-000179 | O=C=NCc1cc(Br)ccc1Cl |
URSA-BB-000180 | NC(=O)Nc1cccc2ccccc12 |
URSA-BB-000181 | CC(C)(C)OC(=O)NC1(C(F)(F)F)CCNC1 |
URSA-BB-000182 | O=C(O)Cc1nc(C2CC2)no1 |
URSA-BB-000183 | CC(C)(C)OC(=O)N[C@H](C(=O)O)c1cccc(C(F)(F)F)c1 |
URSA-BB-000184 | CCCSc1nnc(N)s1 |
URSA-BB-000185 | N#Cc1cccc(F)c1Br |
URSA-BB-000186 | CC(=O)NC1C(Oc2cccc3ccccc23)OC(CO)C(O)C1O |
URSA-BB-000187 | O=C(O)c1cnc(SCc2ccccc2)nc1O |
URSA-BB-000188 | COc1ccc(C=O)cc1COc1ccc2c(c1)OCO2 |
URSA-BB-000189 | CC1(C)OB(c2cncc(C(=O)N3CCCC3)c2)OC1(C)C |
URSA-BB-000190 | N=C(N)c1nc2ccccc2[nH]1 |
URSA-BB-000191 | O=C(O)C1CCc2ccc(Br)cc2O1 |
URSA-BB-000192 | c1ccc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1 |
URSA-BB-000193 | [N-]=[N+]=N[C@@H]1C=CC[C@@H](C(=O)O)C1 |
URSA-BB-000194 | CC(C)(CN)N1CCOCC1 |
URSA-BB-000195 | Cc1cnc(Br)cn1 |
URSA-BB-000196 | O=C1CCC2(CC1)OCCc1ccccc12 |
URSA-BB-000197 | O=Cc1cc(O)nc2ccccc12 |
URSA-BB-000198 | O=C(O)c1ccc(NC(=O)c2ccc(Br)o2)cc1 |
URSA-BB-000199 | Cn1nc(C(F)(F)F)c(Br)c1C(=O)NN |
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