CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
118,877,481 | Cc1ccc(S(=O)(=O)OCC[C@H]2CCc3cc([C@H]4CC[C@]5(COC(=O)N5)C4)ccc3C2)cc1 |
97,360,782 | CNC(=O)[C@@H]1Cn2ccnc2C2(CCN(C(=O)c3ccoc3C)CC2)O1 |
141,185,383 | N#Cc1cc(F)ccc1Oc1ccc2c(cnn2CC(=O)O)c1 |
129,315,148 | C[C@@H]1[C@H](F)CN(C(=O)c2cc(C3CC3)c(OCC34CC5CC(CC(C5)C3)C4)cc2F)[C@@H]1C(=O)O |
161,115,969 | C=CCC(C)C=C(C)C=O.CCCCCCCC=CC=O |
92,189,158 | CCCCNC(=O)C[C@@H]1N=C2c3ccccc3N=C(S[C@@H](CC)C(=O)Nc3ccc4c(c3)OCO4)N2C1=O |
5,857,029 | COc1ccc([N+](=O)[O-])cc1NC(=O)/C=C/c1ccc(OC)c(OC)c1OC |
88,383,411 | CC(=O)S[C@H](CCCN1C(=O)c2ccccc2C1=O)C(=O)N[C@@H](Cc1ncc[nH]1)c1ccccc1 |
71,407,328 | CC(C)CCC(=O)C=Cc1ccc(Cl)cc1 |
134,578,813 | O=c1ccn(C2CC3CCC(O)C3O2)c(=O)[nH]1 |
158,694,018 | COc1nc(OCc2cccc(-c3cccc(COc4nc(OC)c(CN[C@H]5CCCC[C@H]5O)cc4Cl)c3C)c2C)c(Cl)cc1CC[C@H]1CCCC[C@H]1O |
97,360,489 | CCN1CC[C@]2(CN(Cc3cccnc3)CC23CCN(Cc2ccsc2)CC3)C1=O |
124,995,719 | Cc1cnc([C@@H]2COCCN2C(=O)Cc2c(F)cccc2Cl)[nH]1 |
140,000,418 | CC(C)C(NC(=O)Cn1c(-c2ccccc2)cnc(N)c1=O)C(=O)c1nnc(C(C)(C)c2nc3ccccc3s2)o1 |
159,631,704 | CC(C)(C)c1ccnc(-c2cccc3c2oc2cc(-c4ccccc4)ccc23)c1.CC(C)Cc1ccnc(-c2cccc3c2oc2cc(-c4ccccc4)ccc23)c1.CC(C)c1ccnc(-c2cccc3c2oc2cc(-c4ccccc4)ccc23)c1.C[Ge](C)(C)c1cnc(-c2ccccc2)cc1CC1CCCCC1.C[Ge](C)(C)c1cnc(-c2ccccc2)cc1CC1CCCCC1.C[Ge](C)(C)c1cnc(-c2ccccc2)cc1CC1CCCCC1.C[Ge](C)(C)c1cnc(-c2ccccc2)cc1CC1CCCCC1.C[Ge](C)(C)c1cn... |
142,372,020 | CC1CCCC2(C)CCCC(C)C2CC(C(C)C)CC1 |
88,380,824 | C=CCc1cc(N=C=O)cc2n[nH]c(Br)c12 |
22,594,853 | C=CC(=O)OCCc1c(C(=O)O)ccc2ccccc12 |
152,911,052 | C=CC(=O)CC1CCC(Nc2nc(Nc3ccc(N4CCC(O)CC4)cc3)nc3ccsc23)CC1 |
88,758,228 | CC1NC(=O)CC1N(c1ccc(Cl)cc1)c1ccc(C(=O)NO)cc1 |
68,723,163 | CC(C)(C)CC#CCO[Si](c1ccccc1)c1ccccc1 |
20,226,864 | COc1ccc(Oc2ccc(F)c(Cl)c2)cc1 |
142,749,528 | C#CCOc1ccc2c(c1)[n+]([O-])c(CBr)c(CBr)[n+]2[O-] |
68,457,818 | CCOc1cc(CN2CCC(NC(=O)c3ccc(N)nc3)CC2)cc(OCC)c1-n1ccnc1 |
100,288,455 | CCC(=O)Nc1nnc(S(=O)(=O)Nc2ccc(C)c(C)c2)s1 |
129,561,868 | C[C@@H]1CCC(C)(C)N1C(=O)Nc1ccc(F)cn1 |
140,881,173 | CCN(CC)c1nc2cc(NC(=O)c3ccc4c(c3)N(C)CCO4)ccc2o1 |
58,529,696 | CN(C)CC(=O)N1CCCC(c2cc(-c3ccc4cn(-c5ccccc5)nc4c3)c3c(N)ncnn23)C1 |
40,011,496 | Cc1cccc(C)c1NC(=O)[C@H](C)SCc1csc(-c2cccc(Br)c2)n1 |
42,556,974 | COc1ccc(-c2ccccc2NC(=O)[C@@H]2CCCN2C(=O)c2cn[nH]c2)cc1 |
88,934,976 | CN[C@@H](C)C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)N[C@H](c3ccccc3)c3cn(CCCCCCCCn4cc([C@@H](NC(=O)[C@@H]5CC[C@@H]6CCCC[C@H](NC(=O)[C@H](C)NC)C(=O)N65)c5ccccc5)nn4)nn3)N2C1=O |
147,618,916 | CCC1(O)CCCN(C(=O)c2ccc(-c3cccn4c(=O)cc(C(F)(F)F)nc34)cc2)C1 |
158,198,003 | CCC(O)(C#Cc1ccc(-c2cccc3c(CS(C)(=O)=O)nn(C)c23)c([C@@H](CC(=O)Cn2nc(C(F)(F)F)c3c2C(F)(F)[C@@H]2C[C@H]32)Cc2cc(F)cc(F)c2)n1)CC.Cn1nc(CS(C)(=O)=O)c2c(Cl)ccc(-c3ccc(C#CC(C)(C)O)nc3[C@@H](CC(=O)Cn3nc(Cl)c4c3CCCC4)Cc3cc(F)cc(F)c3)c21.Cn1nc(NS(C)(=O)=O)c2c(Cl)ccc(-c3cc(C(N)=O)cnc3[C@@H](CC(=O)Cn3nc(C(F)F)c4c3C(F)(F)[C@@H]3C[... |
2,929,033 | Cc1cccc(C(=O)OC(C)CN2CCOCC2)c1 |
19,701,459 | COc1ccc2nc(-c3nn[nH]n3)cn2c1-c1nn[nH]n1 |
57,744,207 | Cc1cnn(CC[C@@H]2CN(C(=O)OCc3ccccc3)CCN2C(=O)OC(C)(C)C)c1 |
142,924,468 | CCc1cc2ccc(-c3cnc(N)nc3)cc2n1C |
100,730,180 | CC(C)n1c(=O)sc2cc(S(=O)(=O)Nc3cc(C(F)(F)F)ccc3Cl)ccc21 |
100,563,970 | CCC1(CC)C[C@@H](NS(=O)(=O)Cc2cccc(Br)c2)c2ccccc2O1 |
100,389,356 | COc1ccc(OCc2cc(C(=O)Nc3ccccc3C(F)(F)F)ccc2OC)cc1 |
144,803,670 | [H]/N=C1C(=C2/C=CC(c3ccc(-c4cc(-c5cc6ccccc6c6ccccc56)nc(-c5cc6ccccc6c6ccccc56)c4)cc3)=CN2)/C=CCC/1C |
95,346,111 | COc1cccc(S(=O)(=O)CCN[C@@H](C)[C@@H](C)n2cccn2)c1 |
124,399,104 | CCOc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(OC)c(Cl)c3)C2=O)cc1OC |
87,652,172 | CC1CN(C(C)c2ccc(Cl)nc2)C(=O)C(=O)O1 |
141,437,642 | c1ccc(-c2noc(-c3cccc(-c4cccc(-n5c6ccccc6c6ccccc65)c4)c3)n2)cc1 |
130,284,662 | N#C[C@H]1C[C@H](N2CCCCC2)CC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(C(F)(F)F)cc2)n1 |
153,625,951 | CN1CCO[C@H](CCCl)C1 |
22,142,498 | Cc1cnc(-c2cnc(NCCNc3ccc([N+](=O)[O-])c(N)n3)nc2-c2ccc(F)cc2Cl)[nH]1 |
10,417,375 | Cc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)CNC2(c3cccc(F)c3)CC2)C(C)(C)C)cc1N |
58,150,245 | CN(CCCl)CCOC(CO)CO |
130,229,351 | C=Cc1nc2c(cc1[N+](=O)[O-])CCC(C(=O)C(F)(F)F)NC2 |
143,292,443 | CCCC1CCc2nc3c(cc2C1)C(N)=C(C#N)CS3 |
92,577,212 | O=C(N[C@@H](c1ccccn1)[C@@H]1CCCN(Cc2ccc3ncccc3c2)C1)c1cccs1 |
168,100,573 | Cc1cnn(OCN2CCN(C)CC2)c1 |
92,550,015 | COc1cccc(CN2CC[C@H]3[C@@H](C2)[C@H](c2ccsc2)CN3C(C)=O)c1 |
158,904,312 | CCC(C)(C)Nc1cc(C)c(-c2sc(C(=O)NCC(C)(C)O)nc2C(=O)N2CCC[C@@H]2C)cn1.Cc1cc(NC(C)(C)C)ncc1-c1sc(C(=O)NCc2n[nH]c(=O)[nH]2)nc1C(=O)N1CCC[C@@H]1C.Cc1cc(NCC2CCC2)ncc1-c1sc(C(=O)NCC(C)(C)O)nc1C(=O)N1CCC[C@@H]1C.Cc1cc(N[C@H](C)C(C)C)ncc1-c1sc(C(=O)NCC(C)(C)O)nc1C(=O)N1CCC[C@@H]1C |
69,570,858 | O=C1c2ccccc2S(=O)(=O)c2cccc(C3=COCO3)c21 |
157,729,502 | O=C(CCc1ccnc(-c2ccc(C(F)(F)F)cc2)c1)[C@@H]1C=CCN1S(=O)(=O)c1ccc(Cl)s1 |
30,218,131 | Cc1ccc(N(CC(=O)NCCCc2ccc(OC(C)C)cc2)S(C)(=O)=O)cc1 |
135,491,546 | CCOC(=O)c1c(O)nc2sc3ccccc3n2c1=O |
138,727,992 | CCCCCCCC(CCCCCCC)NCCOCC(=O)C(CCCCCC)CCCCCCC |
67,110,316 | CC1Nc2c(ccc[n+]2CCCCCC(=O)O)C1(C)C |
69,090,333 | CN(C)c1cc(-c2ccco2)c(O)c2c1CC1CC3CC(=O)C(C(N)=O)=C(O)C3(O)C(=O)C1=C2O |
170,735,438 | CCNC(=O)c1cc(O[C@@H](C)c2ccccc2C)c(C(=O)NC)[nH]1 |
66,759,139 | COC(=O)c1ccc(CN2Cc3ccc(Nc4ncc(F)c(Nc5ccc(OC(C)C)cc5)n4)cc3N2)c(OC)c1 |
161,174,420 | CCCCCCC(C)O[PH+]=O.[Cr] |
117,659,884 | c1ccc(-c2cc(-c3cc(-n4c5ccccc5c5ccccc54)cc(-n4c5ccccc5c5ccccc54)c3)nc(-c3cc(-c4cccc5c4oc4ccccc45)cc(-c4cccc5c4oc4ccccc45)c3)n2)cc1 |
166,686,821 | Cc1ncc(Br)cc1C#CCNC(=O)OC(C)(C)C |
167,158,022 | CC(C)(Oc1cc(F)cc(-c2cc(NC=O)nn2-c2cnccc2C(F)(F)F)c1)C(F)(F)F |
158,733,629 | CC(C)(C)c1cccc(C(C)(C)C)c1.CC(C)(C)c1ccnc(C(C)(C)C)c1.CC(C)(C)c1cncc(C(C)(C)C)c1 |
158,601,283 | CC(C)C[C@H](NC(=O)C1CCCCC1)C(=O)Cn1nc(CCc2ccccc2)oc1=O.[H][H] |
71,427,278 | CCCCCCc1cc(-c2sc(Br)cc2COC)sc1Br |
159,351,008 | CCCCC[C@@H](C/C=C1/C(=O)C=C[C@@H]1C/C=C\CCCCO)O[Si](C)(C)C(C)(C)C |
161,394,992 | CCCSc1ccc(N)cc1SC |
88,961,710 | C=C(I)/C(C(=O)OCC)=C(\N=C(/N)OC)OC |
20,243,488 | CCC1C(=O)NC1CCOC(C)=O |
129,495,540 | O=C(O)CCN1CCOC[C@H]2CCCC[C@H]21 |
156,857,901 | CC.CCCCCCCC(CC/C=C\CC(C)C(=O)N(C)C)OC(=O)NC(CC(C)C)C(=O)NCC(=O)OCC |
98,396,576 | CCCCCCCCC(=O)N1CCN(C(=O)CCN2CCc3sccc3[C@@H]2c2ccccc2)C[C@@H]1C |
110,257,723 | CC(=O)N1CCCC(c2ccc(C(=O)NC3CCCC3)cn2)C1 |
123,729,936 | COc1ccc(C(NC(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1 |
145,402,146 | CC.CCCN(Cc1cc2c(nc1C=O)N(C(=O)Nc1cc(OC(C)COC)c(C#N)cn1)CCC2)C(C)=S |
159,261,088 | CC(C)C[C@H](CC(=O)C[C@@H](Cc1ccccc1)C(=O)NCC1CCCO1)B(O)O |
71,855,853 | COc1cccc(OC)c1OCc1nc(C)c(C)s1 |
122,163,871 | CC(C)(C)OC(=O)N1C[C@@H]2CS(=O)(=O)C[C@]2(C(=O)O)C1 |
170,022,759 | C#Cc1ccc(-c2nnc(NC3CCCN(C)C3)cc2C)nc1 |
142,913,228 | C/C=C(C=O)\C=N\Cc1cccc(OC)c1.CNc1ccc2c(c1)OCCCO2 |
163,200,922 | Cc1cc(OC(F)(F)F)cc(O)c1-c1ccc(NC[C@H]2CCCCN2CO)nn1 |
56,612,758 | CCCCCCCCCC(=O)Oc1c(Br)cc(Br)c(OC)c1C(=O)NC[C@@H]1CCCN1CC |
123,139,148 | CNC(=O)c1cc(Oc2ccc(NC(C)C)cc2)ccn1 |
126,034,796 | COc1cccc(N(CC(=O)NCCSC2CCCCC2)S(=O)(=O)c2ccccc2)c1 |
56,608,863 | FC(OC(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F |
69,621,970 | CC(=O)OCC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CC[C@H](C(C)(C)C)N1C(=O)CCCc1ccccc1 |
142,379,300 | C=C.C=N.CC.CC.CCC(/N=C(\N)C(C)(C)C)c1cc(/C=C(\F)c2cnccn2)ccc1F |
140,111,253 | Cn1c(NCc2ccccc2)nnc1C12CC3CC(CC(C3)C1)C2 |
4,243,093 | Cc1cccc(Nc2nnc(SCC(=O)NNC(=O)c3ccc([N+](=O)[O-])cc3)s2)c1 |
151,664,720 | CCCOC=C(C#N)C(=O)O |
156,166,800 | CC(C)c1ccc(C2CCOC2)c(C(C)N(C)C)n1 |
136,590,884 | CC1N=C(N)N/C(=N/CCc2ccco2)N1 |
157,336,073 | COC(=O)[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)CCN1C(=O)c1cc(C)c(C)cc1[N+](=O)[O-].Cc1cc(C(=O)N2CC[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2CO)c([N+](=O)[O-])cc1C |
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