UCI int64 3 201M | smiles stringlengths 1 3.66k |
|---|---|
97,892,851 | C=C[C@H](CO)NN(c1ccccc1)c1ccccc1 |
98,608,974 | C1=C\c2cc(n[nH]2)CCC/1 |
98,529,313 | CC(C)C(N)(C(=O)OCc1ccccc1)P(=O)(O)OC(C(=O)O)c1cccc(CN=C(O)OC(C)(C)C)c1 |
100,090,420 | O=C(OC1CN(c2nc3ccccc3s2)C1)c1cccc(Cl)c1 |
100,556,076 | C=C(C)[C@@H]1CC[C@]2(C(=O)OC)CC[C@]3(C)C(CCC4[C@@]5(C)CC[C@H](O)[C@@](C)(/C=N/O)[C@@H]5CC[C@]43C)C12 |
100,688,797 | C[C@@H]1[C@H](C)[C@@H](O)C[C@H]1N |
100,619,793 | CC(C)Cn1cncc1CNC(=O)c1ccc(N2CCN(C)CC2)cc1 |
101,056,234 | CCC(C)C/C(=N/S(=O)(=O)[O-])S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O |
101,017,185 | CCCCCCC#CC(CCc1ccccc1)C(C)(O)CC |
101,799,665 | C1=C2CCCC[C]2Nc2ccccc21 |
102,845,684 | CCCOc1ccc(/C=C\C(O)=NCCCN2CCCCCC2=O)cc1OC |
103,075,634 | CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC1[C@@H](O)[C@H](O)C(O)[C@H](O)[C@@H]1O)OC(=O)CCCCCCCCCCCCCCC |
103,427,096 | CCCn1c(=O)n(CCC(O)=NCC(C)(C)N2C[C@@H](C)O[C@H](C)C2)c2ccccc21 |
104,319,206 | CCCCOc1ccc([C@@H](C)N=C(O)[C@@H](C)[C@@H]2Sc3ccccc3N(Cc3cc(C)ccc3C)C2=O)cc1 |
104,755,669 | CCC[C@H](C)CNc1ccc(-c2nccs2)cc1 |
105,244,854 | Cc1cccc([C@@H]([C@@H](C)N)N2CCS(=O)(=O)CC2)c1 |
106,355,610 | COc1ccc([C@](C)(O)CCN)cc1 |
106,750,531 | CCOC(=O)[C@]1(Cc2cc(-c3cccc(F)c3)no2)CCCN(Cc2cccnc2)C1 |
107,676,002 | Cc1ccc([C@H]2CN=C(O)[C@@H]2C(=O)O)cn1 |
107,744,237 | CCc1ccc([C@H](CN)C2CC2)s1 |
108,430,812 | OC(=Nc1ccc(Cl)c(Cl)c1)N1N=C2/C(=C\c3ccc(F)cc3)CCC[C@@H]2[C@@H]1c1ccc(F)cc1 |
108,373,633 | C=CCn1c(S[C@H](CC)C(O)=Nc2cc(C)cc(C)c2)nnc1[C@@]1(C)COc2ccccc2O1 |
109,404,966 | CC[C@H](CN)Nc1ccccc1S(=O)(=O)CC |
110,813,181 | CCCCCNS(=O)(=O)c1cc(C(=O)O)ccc1NC1CC1 |
111,082,686 | Cc1cc(F)ccc1Nc1cc(C(F)(F)F)cc(NN)n1 |
111,140,808 | CC1CCNC1C(=O)N1CC(C(=N)O)Oc2ccccc21 |
111,429,956 | C=C(CNC(C)C)CSc1nnc(C)s1 |
111,387,926 | CCCCCCCC(CCC(C)(C)OC)NN |
111,816,407 | CCCC(O)C(O)c1ccc(C)s1 |
111,714,436 | CCC1CCN(CC(O)=NC(C)c2cccs2)C(CN)C1 |
111,950,458 | NCc1ccc(Oc2cc(Br)cc([N+](=O)[O-])c2)c(Cl)c1 |
112,132,487 | CSC(CO)C(C)N=C(O)c1cc(F)c([N+](=O)[O-])cc1F |
112,574,498 | OC1CCCc2c1ccn2CCCOCC1CC1 |
113,055,165 | CC(CO)CCCNc1ncc(C(=O)O)cc1Cl |
113,264,662 | CCNC(C)(C)C(O)=NCc1ncc(C)o1 |
113,519,817 | CC(C)N(CC1CCCCN1)C(=O)C(O)c1ccccc1 |
114,138,765 | COC1CCC(NCCN(C(=O)OC(C)(C)C)C(C)C)CC1 |
114,152,955 | COc1cc(SC)c(F)cc1N |
114,228,634 | CCn1cc(CNc2ccc(OC(F)(F)F)c(Br)c2)cn1 |
115,392,149 | CC(C)c1ccccc1NC(=O)C(=O)N1CCC(C(=N)O)CC1 |
115,195,971 | CC(C)N(C)c1cccc(F)c1CCl |
115,573,172 | CCCCc1ccc(N2C(=O)C(=O)/C(=C(\O)c3ccc(OC)c(OC)c3)C2c2ccc(CC)cc2)cc1 |
116,653,148 | CCN=C(NCC(=O)Nc1ccc(F)cc1)N1CCN(c2cccs2)CC1.I |
118,382,733 | CCN=C(NCCc1cccc(C(O)=NC)c1)NCC1Cc2ccccc2O1.I |
118,995,351 | CCN=C(NCCc1ccccc1Cl)NCc1ccon1.I |
119,913,126 | OC(Cc1cccc(Cl)c1F)C1CCCOC1 |
120,879,011 | Fc1ccc(Br)cc1CC1CNCCO1 |
121,381,519 | Cc1cc(CN2CCN(S(=O)(=O)c3cnc(Cl)c(Cl)c3)CC2)no1 |
121,337,054 | O=C(CC1COCCN1C(=O)c1ccc(Cl)cc1O)c1ccccc1 |
122,192,144 | CN1C(=O)CCc2cc(N=Cc3cc(Cl)cc([N+](=O)[O-])c3O)ccc21 |
121,997,035 | Cc1cccc2nc(CCC(O)=NCCNC3CCCCCC3)[nH]c12 |
122,454,826 | Cc1cc(S(=O)(=O)N(C)CC2CCOCC2)cc(C)c1F |
123,402,382 | Cn1cc(C2CNCCN2C(=O)c2ccc(Cl)cc2F)cn1 |
125,297,789 | C=CCCOC(C)C(O)=NCC(C)SC |
125,237,201 | Cc1nc(CC(C)C)c(C(=O)N2CC(N=C(O)C3CCC3)C2)s1 |
126,278,588 | COC(=O)[C@@H](N=C(O)Cc1ccc(OCC#N)cc1)C(C)C |
127,005,139 | Nc1ncc([N+](=O)[O-])cc1C(=O)N1CCN=C(O)C1c1ccccc1Cl |
127,599,061 | CC(C)(C)C(N=C(O)c1cccc(Cl)c1F)C(=N)O |
129,124,451 | CCOC(=O)c1cnn(-c2ccc(C(=O)NCC(C)CO)cc2)c1C(F)(F)F |
129,085,633 | COc1cc(Oc2ccccc2)ccc1N=C(O)CCc1cscn1 |
129,532,443 | CC(NC(O)=NCCc1cc(F)cc(F)c1)c1ccc(S(C)(=O)=O)cc1 |
129,481,764 | CC(C)(C)c1ncsc1C(O)=NCc1ccccc1CN1CCCC1=O |
129,315,986 | Cc1ccc2cc(C(=O)N(C)Cc3nc(C(C)OCC(C)C)no3)[nH]c2c1 |
129,833,235 | CCOCCN1CCN(Cc2ccco2)CC1CC |
129,699,702 | CN(CCC#N)C(O)=Nc1ncc(Cc2ccccc2)s1 |
129,669,984 | Nc1ccc(F)c(N=C(O)CCNC(c2ccc3c(c2)OCCO3)C2CC2)c1 |
130,626,032 | CCCc1ccc(N=C(O)C(=O)NCCCN2CCCCCC2)cc1 |
130,826,553 | O=C(c1nn(-c2ccccc2F)cc1O)N1CCC(n2cncn2)CC1 |
131,258,480 | CC(C(O)=NCCC1=CCCCC1)N1CCCC(c2nnc3ccccn23)C1 |
131,281,806 | CCOCCS(=O)(=O)N1CCCCC[C@H]1c1ccccc1 |
131,612,640 | Cc1cccn2c(CNCc3ccc(C(C)(C)O)cc3)cnc12 |
132,195,924 | CN1CC(NC(O)=NCC(C)(C)c2c(Cl)cccc2Cl)CCC1=O |
133,564,152 | CN(CC(=O)N1CCc2ccccc2C1)Cc1ccc(S(C)=O)cc1 |
134,007,401 | Cc1csc(C(C)N=C(O)N2CCc3c(Br)ccc(F)c3C2)n1 |
135,646,048 | CN(C)C(CNC(=O)c1ccc(N2CCCCC2)cc1)c1ccccc1 |
135,540,234 | COC(=O)c1sccc1CNC(C)c1sc(-c2ccc(F)cc2)nc1C |
135,495,397 | CCCCCN(CCO)C(=O)c1cc(C(=N)O)cn1C |
136,384,405 | COc1cccc(CN=C(O)N2CCCC2C2CCC2)c1 |
137,327,917 | O=C(c1ccccc1)N1CCN(Cc2ccc(Cl)cc2[N+](=O)[O-])CC1 |
138,637,571 | CCC(C)N=C(O)CCN=C(O)N(C)C(C)COC |
138,378,653 | CCOc1ccccc1N1CC(C(O)=NCC(CC)(CC)CO)CC1=O |
139,641,531 | CCCCN(CC)Cc1cccc(CN=C(O)NC2(c3noc(C)n3)CCC2)c1 |
139,973,784 | Cn1cccc1C(=O)CSCC1CCN(C(=O)OC(C)(C)C)CC1 |
140,205,913 | COc1ccsc1S(=O)(=O)Nc1cc(C#N)ccc1C |
140,742,754 | CN(C)c1ccc(C(F)(F)F)cc1N=C(O)CC1CCCN1 |
142,270,441 | CC1CC(c2cccc(F)c2)N(C(=O)Cn2ccc([N+](=O)[O-])n2)C1 |
143,546,648 | COC(O)=NN=C(O)CSc1cc(C)ccc1C |
145,317,049 | Cc1ccccc1N1CCN(C(O)=Nc2ccc3c(c2)OCC(O)=N3)C(C)C1 |
145,927,234 | Cl.OC(=NCCc1csc(-c2ccccc2)n1)C1CCNCC1 |
147,139,777 | Cc1ccc(SC(C)C(=O)N2C[C@@H](N)[C@H](c3ccccc3)C2)cc1 |
147,266,639 | CCCN(C1CCNCC1)S(=O)(=O)Cc1ccc(F)c(Cl)c1 |
147,816,752 | CCCCCCN(Cc1ccccc1)c1ccc(CCCC)cc1 |
147,959,201 | Cc1cc(C2CN(Cc3ncccn3)CCO2)ccc1F |
148,154,822 | CCCNS(=O)(=O)c1ccc(S(=O)(=O)N(C)C(C)C(=O)O)cc1 |
148,449,875 | CC(C(=O)O)N(C(=O)Cc1ccc(S(=O)(=O)C(F)F)cc1)C1CC1 |
148,939,260 | Cc1cc(C(=O)N2CCN(c3cc(N4CCN(C)CC4)ncn3)CC2)no1 |
149,101,662 | Nc1cc(OCC(=O)O)ccc1N(CC1CC1)C1CCCCC1 |
149,222,942 | COc1ccc(C2C(c3ccc(F)cc3)=C(O)C(=O)N2c2ccc(OC(C)C)cc2)cc1Cl |
151,006,575 | Cc1nc(N2CCOCC2)ccc1[C@H]1CCCN1CC(C)C |
150,984,992 | C[C@]12C(=O)N(CCCCCO)CC(=O)N1C[C@@H](c1ccc(Br)cc1)C1=c3ccccc3=N[C@@H]12 |
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