CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
135,713,562 | Cc1nnc(Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)[nH]c1=O |
153,537,804 | CC.CP(C)(C1=CCCC=C1)(c1ccccc1)c1ccccc1 |
134,176,816 | CNc1nc(N)nc2c1ncn2[C@@H]1O[C@](F)(CO[P+](=S)N[C@@H](C)C(=O)OC)CC1C |
59,499,214 | O=C(NC(CO)(CO)CO)c1ccc2c(c1)C(=O)c1ccccc1-2 |
160,625,774 | C[C@@]1(c2cc(CC(=O)c3ccc(F)cn3)ccc2F)CS(=O)(=O)[C@@](C)(c2ccc(F)cc2)C(N)=N1 |
167,060,936 | CCN(CC)CCCNC(=O)c1cc(NC(=O)c2ccc(Nc3nc(Nc4ccccc4)nc(Nc4ccc5[nH]c(=O)[nH]c5c4)n3)cc2)cc(C(=O)NCCCN(CC)CC)c1 |
136,590,742 | CC(=O)SCC(C)CCCCN(C(=O)OCc1ccccc1)[C@H](C(=O)[N-]C(=O)[C+](C=O)N=O)C(CC1=COCO1)C(=O)O |
87,068,702 | NOC(N)(CSSCC(N)C(=O)O)C(=O)O |
170,095,418 | O=C(NOI)c1ccc(CN(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccn2)cc1 |
47,017,202 | Cc1cc(NC(=O)c2cc(F)ccc2Br)n(CCC#N)n1 |
144,648,226 | CCNc1c(C(SC)c2ccc(C(=O)Nc3cccnc3C)cc2Cl)c(-c2ccccn2)nn1C |
89,637,358 | CN(CCC[N+](C)(C)C)c1cc(N)ccc1N |
32,347,309 | CCc1noc(C)c1C(=O)O[C@@H](C(=O)Nc1cc(C)on1)C(C)C |
145,796,183 | CCCCCCCCCCCCCCCC(=O)OC(C)[C@@]1(CC)C(=O)OC[C@@]1(Cl)Cc1cncn1C |
89,791,577 | CB(C#CCN(C)CCCS(=O)(=O)O)C#CCN(C)CCCS(=O)(=O)O |
125,655,351 | O=C(c1ccc(F)cc1)[C@H](CCCl)N(C(=O)c1ccc(Cl)cc1Cl)N1C(=O)[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@H]3Br)[C@H]2C1=O |
2,717,615 | CC(C)Oc1ccc2ccccc2c1C=Nc1sc2c(c1C(=O)NC1CCCCC1)CCCC2 |
154,646,213 | CC(C)(Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1)C(=O)N/N=C/c1ccccc1Cl |
124,376,934 | O=C(CN(c1ccc(Br)cc1)S(=O)(=O)c1ccccc1)NN=C1CCCC1 |
11,354,367 | CCCN(CCCCCCCN1CC[C@@H](C(C(N)=O)(c2ccccc2)c2ccccc2)C1)C1CCN(Cc2c(OC)cccc2OC)CC1 |
59,024,280 | O=C(Nc1cc(-c2cc3ccccc3s2)c2[nH]ncc2c1)c1ccc2nonc2c1 |
157,455,251 | NCc1cncc2c1NCCC2.O=C(Cn1c(Cl)cnc(NCC(F)(F)c2ccccn2)c1=O)NCc1cncc2c1NCCC2.O=C(O)Cn1c(Cl)cnc(NCC(F)(F)c2ccccn2)c1=O |
22,018,708 | O=C(O)N(Cc1ccc(CNC2CCCCC2NCc2ccccn2)cc1)Cc1ncccc1O |
86,267,516 | Fc1ccccc1Cn1nc(-c2ncc(F)c(N3CCCC3)n2)cc1-c1ccon1 |
68,357,665 | CCCOC1(Cc2ccccn2)CCCC1 |
53,757,662 | CCOC(=O)C1CCc2cc(O)c(C(C)=O)cc2O1 |
53,159,718 | Cc1cccc(CNC(=O)c2cc(-c3ccncc3)cn2C)c1 |
67,350,784 | CC(C)(C)CC(C)(C)c1cc(O)c(-c2c(O)cc(C(C)(C)CC(C)(C)C)cc2C(C)(C)CC(C)(C)C)c(C(C)(C)CC(C)(C)C)c1 |
140,556,462 | CCCCC=CC=CC=CC=CC=CC=CCCCCCCCCCCCCCCCCC=CCCC(CCCCCC)C(N)=O |
91,169,785 | Cc1cc(C(F)(C(F)(F)F)C(F)(F)F)cc(C)c1NC(=O)c1ccc(N)s1 |
11,497,274 | O=S(=O)(O)CCN1CCC(c2ccc(COc3ccc(-c4ccccc4)c(C(F)(F)F)c3)cc2)CC1 |
58,597,213 | CN1CCN(C2CCC(n3c(Br)c(-c4ccc(N)c(F)c4)c4c(N)ncnc43)CC2)CC1 |
88,323,903 | C/C=C/Cc1cc2c(c(P(=O)(OCCCC)OCCCC)c1)-c1ccccc1C2C(=O)NCCC |
126,453,112 | CCn1cnnc1[C@H](C)NC(=O)N1CCCN(c2ccc(F)cc2)CC1 |
88,983,335 | CN1CCCC2COCCC21 |
125,719,805 | CC(C)(C)C1CCC(NC(=O)[C@@H]2CC(=O)N(Cc3ccccc3)C2)CC1 |
70,404,805 | Cc1ccc2nc([S+]([O-])c3sccc3-c3ccccn3)[nH]c2c1 |
125,533,262 | CC(C)[C@@H]1CN(c2nccn3cnnc23)[C@H]1C(C)C |
144,474,893 | OCCC(F)(F)F.[H]/N=C(/Cc1cc(Cl)cc(Cl)c1)c1ccc(SCC(=O)NCC(F)(F)F)c(C)c1 |
87,164,731 | CC/C=C\C=C\CCCCCCCC=O |
141,603,315 | CN(C)C(=O)C(C(=O)NSc1cccc(C(F)(F)F)c1)n1cc(C2CCN(C(=S)Nc3cccc(C(F)(F)F)c3)C2)c2ccccc21 |
28,071,110 | C[C@H]1CCCN(CCC(=O)N(C)CCN2CCCCC2)C1 |
156,797,220 | C=CC(=O)N1CC(CC)C1(C)C.CC |
68,197,770 | COC(=O)N[C@H](C(=O)N1CCCC1C(C)C)C(C)C |
93,128,605 | CC(C)C(=O)N(Cc1cc(NC(=O)c2ccccc2Cl)ccc1N(C)C)[C@@H](C)C(C)C |
155,719,202 | Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)NCCCN1CCN(CC(=O)NCCCCCCCCNc2cccc3c2C(=O)N(C2CCC(=O)N(C)C2=O)C3=O)CC1 |
11,427,953 | CCC(C(=O)OC)P(=O)(OCC(F)(F)F)OCC(F)(F)F |
140,614,957 | CCc1cc(CNC2CCN(C(=O)O)C2)ccc1N(C)c1cc2c(cn1)ncn2C |
121,415,219 | NCc1cc2cc(-c3ccc(C(=O)N4CCC(F)(F)CC4)cn3)cc(C(F)(F)F)c2[nH]1 |
95,102,620 | CCOc1ccc(NC(=O)[C@]2(C)Oc3cccnc3N(C(C)C)C2=O)cc1 |
158,233,185 | C/C(=C\[C@H](C(C)C)N(C)C(=O)CNC=O)C(=O)O.CCC.CCCCC(C)N1CCCCC1 |
140,962,980 | c1cc(-c2ccc3c4c(c5ccccc5c3c2)-c2cc3ccccc3cc2C42c3ccccc3-c3ccccc32)cc(-c2ccc3c4c(cccc24)-c2ccccc2-3)c1 |
158,353,333 | CC[C@@H](CC(=O)N1CC(NOC2CCCC2)=NCC(Cc2cc(Cl)ccc2OC)C1=O)c1ccc(C(=O)O)c(N)c1 |
86,696,050 | C=Cc1ccc(CN(c2cc3oc(-c4ccc(F)cc4)c(C(=O)NC)c3cc2C2CC2)S(=O)O)cc1Cl |
156,052,054 | CC(C)(C)OC(=O)NC(=NC(CO)c1nnc([C@@H]2CC3(CC3)[C@@H]3CN2C(=O)N3OCc2ccccc2)o1)NC(=O)OC(C)(C)C |
170,519,888 | c1ccc(N(c2ccccc2)c2cc3c4c(c2)-n2c5ccccc5c5cc6c(c(c52)B4c2cccc4c5ccccc5n-3c24)c2ccccc2n6-c2ccccc2)cc1 |
145,567,139 | C[n+]1ccn(Oc2ccccc2)c1-c1ccccc1C(C)(C)SF |
125,076,740 | COc1cccc(CN(C(=O)CN(c2cc(Cl)ccc2OC)S(=O)(=O)c2ccccc2)[C@H](Cc2ccccc2)C(=O)NC(C)C)c1 |
51,709,185 | O=C(Nc1ccc([N+](=O)[O-])cc1)c1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@@H](c1ccc(Cl)cc1)N2 |
25,703,131 | CCN(CC)S(=O)(=O)c1ccc(N2CCCCC2)c(NC(=O)Cc2cccc(C(F)(F)F)c2)c1 |
100,179,503 | COCCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cc(C)n(-c2cc(C(=O)O)ccc2C)c1C |
118,468,025 | Cc1ccnc([C@H]2C[C@@H]2COc2nc(C)ncc2C2CCC(=O)CC2)c1 |
53,649,551 | CCCCC=C(C)C(=O)OCC1CO1 |
121,137,735 | COc1nc(CNS(=O)(=O)c2ccc3c(c2)CCCC3)nc(N2CCCCC2)n1 |
28,544,250 | COc1ccc([C@H](C)NC(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 |
25,265,565 | N#C[C@@H]1CCCN1C(=O)CNCCN1CCN(c2cccc(F)c2)C1=O |
137,091,520 | Cc1ccc(/N=C2\NC(=O)/C(=C/C3=CC[C@H](Br)C=C3)S2)cc1C |
71,374,077 | CCCC[Sn](CCCC)(OS(=O)(=O)c1ccccc1)OS(=O)(=O)c1ccccc1 |
87,616,679 | CCCCCCCCCCCCCCCCCCCCn1cc[n+](C)c1C |
167,292,823 | CCC(=O)NC(CCC(=O)NCCOCCOC1OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C1NC(C)=O)C(=O)NCCOCCOC1OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C1NC(C)=O |
71,376,573 | Cc1cc(N(C)C)cc(C)c1-c1c2ccccc2cc2ccccc12 |
167,053,612 | Cc1ccc(NC(=O)c2cccc(O)c2)cc1-c1cc2cnc(Nc3ccc(C(=O)N(C)C)cc3)nc2c(=O)n1C |
157,359,924 | Cc1cc(-c2cc(N)n[nH]2)cc(N2CCOCC2)n1.Cc1cc(C(=O)CC#N)cc(N2CCOCC2)n1 |
44,577,494 | CC(C)OCCCNc1cc(OCCN(C)C)nc(Oc2ccc(CCN)cc2)n1 |
154,461,613 | NCc1cccc(-c2ccc3[nH]ccc3c2)c1 |
130,430,693 | N#CN1Cc2cccc(-c3ccccc3C(N)=O)c2C1 |
86,718,030 | COCC1Cc2c(Br)c(C)cc(N)c2O1 |
155,675,930 | CC(C)C(=O)OC(=O)[C@@H](N)Cc1c[nH]c2ccccc12 |
87,585,707 | CC1=C(CCOS(=O)(=O)c2c(C)cc(C)cc2C)SC(N)N1N |
166,650,152 | CCn1cc([C@H]2CCCN2C)cn1 |
91,318,264 | CC(=O)OCC(CSSc1ccccc1)OC(C)=O.CCC |
19,965,360 | CC(C)(C)OC(=O)c1ccc(-c2cn3c(n2)C(CN)CCC3)cc1 |
58,577,658 | Cc1cnc2c(c1)n(C(C)C)c(=O)n2-c1ccc(OCc2ccccc2)cc1 |
87,896,514 | Clc1nc(Cl)c2c3c(sc2n1)CCCC3.Clc1nc(NCc2ccc3c(c2)OCO3)c2c3c(sc2n1)CCCC3 |
139,507,363 | CCC1CC(C)C(O)C(CC)C1=C(C#N)C#N |
87,819,190 | CCCCCCC1=C(c2cc(CCCC)c(CCCC)c(CCCC)c2)[N+](=[N-])C(c2cc(CCCC)c(CCCC)c(CCCC)c2)=C1CCCCCC.[CH2-]CCC.[CH2-]CCC.[Ni+2] |
163,388,029 | CCn1c(C)c(-c2cncn2C)c(=O)c(C(=O)OC)c1-c1ccc(Cl)c(Cl)c1 |
46,388,444 | COc1ccc(CC(=O)NCC(=O)NCc2cscn2)cc1Cl |
142,070,786 | C=C(CC(C)NC(=O)C1CCCN1C(=O)C(CCCC)C/C(N)=C/C)c1ccccc1.CC |
68,660,382 | NS(=O)(=O)c1nnc(-c2ccc(OCCCCl)cc2)s1 |
58,266,451 | N#Cc1cc2c(cn1)[nH]c1ncc(-c3ccc(CN4CCCCC4)c(F)c3)cc12 |
70,564,640 | Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1/C=C/C(F)(F)F |
157,628,693 | Cc1ccc([P+](C[P+](c2ccc(C)cc2)(c2ccc(C)cc2)c2ccc(C)cc2)(c2ccc(C)cc2)c2ccc(C)cc2)cc1 |
157,091,196 | Fc1ccc(CO[C@@H]2C[C@H]3COC[C@@]3(c3ccccc3F)C2)cc1F |
70,899,116 | CC(=O)Nc1cccn2cc(-c3ccccc3)nc12 |
150,232,844 | NC(=O)NC(=S)NC(=O)c1cc(Br)cc(Br)c1 |
156,790,185 | CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)c1cc(C(=O)O)cc(C(=O)O)c1 |
51,513,604 | CC(=O)N[C@@H](C(=O)O[C@H](C)C(=O)c1c(C)[nH]c2ccccc12)C1CCCC1 |
142,488,727 | CN1C[C@H](c2ccc(C(F)(F)F)cc2)[C@@H](C(=O)Nc2cccc(F)c2F)C1=S |
30,455,608 | O=C(NC1CCCC1)[C@@H]1CCCN(c2nc3ccccc3n(Cc3ccccc3)c2=O)C1 |
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