CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
160,037,745 | CCOC(=O)Cc1ccccc1N.CCOC(=O)Cc1ccccc1NC(=O)c1cc(-c2cccc(CN)c2)c2[nH]ccc2c1.CCOC(=O)Cc1ccccc1NC(=O)c1cc(Br)c2c(ccn2S(=O)(=O)c2ccc(C)cc2)c1.Cc1ccc(S(=O)(=O)n2ccc3cc(C(=O)O)cc(Br)c32)cc1.NCc1cccc(-c2cc(C(=O)Nc3ccccc3CC(=O)O)cc3cc[nH]c23)c1.NCc1cccc(B(O)O)c1 |
161,027,370 | Cc1ccc(-c2nc(N)nc(Nc3ccccc3SSc3ccccc3Nc3nc(N)nc(-c4ccc(C)cc4)n3)n2)cc1.Cc1cncc(Br)c1-c1nc(N)nc(Nc2ccccc2SSc2ccccc2Nc2nc(N)nc(-c3c(Br)cncc3Br)n2)n1.Nc1nc(Nc2ccccc2SSc2ccccc2Nc2nc(N)nc(-c3ccc4c(c3)OCO4)n2)nc(-c2ccc3c(c2)OCO3)n1.Nc1nc(Nc2ccccc2SSc2ccccc2Nc2nc(N)nc(-c3ccccc3Cl)n2)nc(-c2ccccc2Cl)n1.Nc1nc(Nc2ccccc2SSc2ccccc2... |
52,508,839 | COc1ccc(CCN2CCN(CC(=O)N[C@@](C)(C#N)C3CC3)CC2)cc1 |
19,494,096 | Cc1nn(Cc2ccc(F)cc2)c(C)c1NC(=O)c1c(C(=O)O)cnn1C |
24,669,351 | COc1cc(C(=O)Nc2cccc3cn[nH]c23)cc(Cl)c1OCC(N)=O |
15,703,646 | C=Cc1cccc(NC(=O)OCC)c1C(=O)O |
95,225,319 | Clc1ccccc1-c1cc(C2CCN([C@@H]3CCCNC3)CC2)[nH]n1 |
141,517,332 | CCCCCS(=O)(=O)c1nnc(NC(=O)CCC2CCCC2)s1 |
70,856,764 | CN1C2CC[C@@H]1CC(OC(=O)c1ccccc1)C2C(=O)O |
160,939,342 | NCCC(N)c1nc(-c2ccc(-c3ccc(F)cc3)cc2)cc2ncccc12 |
157,109,679 | Cc1ccc([C@]2(C)CCC[C@@H](O)C2=O)cc1 |
169,782,522 | CCCCCCCCCCC[C@H](CC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCC)[C@H]1NC(=O)OCC(Cl)(Cl)Cl)CC(=O)O)OC(=O)CCCCCCCCC |
129,414,147 | CCN1CCN([C@@H](C)c2cccc(Br)c2)CC1 |
161,022,209 | CC.CN1CCNC(C(C)(C)C)=C1C(C)(C)C |
21,999,227 | CCCC[P+](CCCC)(CCCC)c1ccccc1.COc1c(C(=O)O)cc(C(=O)O)cc1S(=O)(=O)[O-] |
57,754,553 | COc1ccc(C(=O)c2cn(Cc3cccc(Cl)c3)c3ccc(C)nc3c2=O)cc1C |
161,403,475 | C=CCCOC(=O)Nc1cc2c3c(c1)[C@@](C)(c1ccccc1)CCN3CC[C@@]2(C)c1ccccc1.C=CCCOC(=O)Nc1cc2c3c(c1)[C@](C)(c1ccc(F)cc1)CCN3CC[C@@]2(C)c1ccc(C)cc1.CCCCOC(=O)Nc1cc2c3c(c1)[C@](C)(c1ccccc1)CCN3CC[C@@]2(C)c1ccccc1.CCCOC(=O)Nc1cc2c3c(c1)[C@](C)(c1ccccc1)CCN3CC[C@@]2(C)c1ccccc1.CCCSC(=O)Nc1cc2c3c(c1)[C@](C)(c1ccccc1)CCN3CC[C@@]2(C)c1... |
135,186,633 | O=C(NCc1ccc2c(c1)OCCCO2)c1cc(Nc2nccc3ccc(Cl)cc23)ccn1 |
157,379,798 | CCn1nc(C(=O)NCC2(O)CCC(C)CC2)c(C)c1-c1cnc(CC(C)(C)C(F)F)cc1OC(F)F.O=S=O |
144,045,558 | c1ccc(P(c2ccccc2)c2ccc(-n3c4ccccc4c4ccccc43)nn2)cc1 |
141,830,103 | CCCCC(C)CC/C=C/C1CCC(OC(=O)c2ccccc2)=C1SCCCCCC(=O)OC |
166,825,786 | Cc1nc(NCCc2ccc(O)c(-c3ccc(C#N)cc3)c2)c2nc3n(c2n1)C(C)(C)CO3 |
118,392,625 | C#CC(C)(CC)NC(=O)c1cccnc1NC1CCC(F)(F)C1 |
117,629,189 | Nc1nc(NC2CC2)nc2nc[nH]c12 |
170,336,778 | COCC12CNc3nnc(-c4cccc(F)c4O)cc3N1CCN(C(=O)N1CCNCC1(C)C)C2 |
170,532,990 | CC(C)(C)c1cc(-c2ccccc2)cc(N2c3ccc(-c4c(-c5ccc6sc7ccccc7c6c5)cccc4-n4c5ccccc5c5ccccc54)cc3B3c4ccc(C(C)(C)C)cc4N(c4ccc(-c5ccccc5)cc4)c4cc(-c5c(-c6cccc7sc8ccc(C(C)(C)C)cc8c67)cccc5-n5c6ccccc6c6ccccc65)cc2c43)c1 |
155,272,632 | COc1cc(-c2cc3[nH]c(=O)n(C4CCC(N5CC(F)(F)C5)CC4)c3cc2C(C)C)cn2ncnc12 |
67,805,350 | C=C(c1ccc2ccccc2c1)[C@H]1CCC(C)(C)[C@H](OC)[C@H]1CO |
88,706,693 | CC1=C(C(=O)OCc2ccccc2)N2C(=O)[C@@H](NC(=O)C(F)(F)F)C2S(=O)(=O)C1 |
70,545,240 | CC(C)Cn1nc(-c2ccncc2)cc(C(=O)NN)c1=O |
25,000,068 | COc1cc(OC)c2[nH]cc(C3C=NN(C(C)=O)C3)c2c1 |
155,006,317 | NCC1C2CCN(C(=O)Nc3ccn(-c4ccc(CN5C[C@@H]6C(N)[C@@H]6C5)cc4)c(=O)n3)CC12 |
132,214,753 | CN1C(=O)N(CC(=O)C2CCCN(C3CCCCCCCC3)C2)C(=O)C(C)(C2CCCC2)C1=O |
125,785,194 | CCc1ccc(N[C@H]2NC(=O)/C(=C/c3cc(I)c(O)c([N+](=O)[O-])c3)S2)cc1 |
155,588,144 | O=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)c1ccc(CNC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)cc1)C(=O)O)C(=O)O |
71,954,850 | CC(C)S(=O)(=O)Oc1ccc(CN(CC2CC2)C(=O)C2CCC2)cc1 |
129,415,929 | C[C@H]1CC(=O)Nc2ccc(Cl)cc21 |
162,761,839 | C=CC(=O)Nc1cc(Nc2cc(N3OCC[C@@H]3c3cc(F)cc(C(F)(F)F)c3)ncn2)c(OC)cc1N1CCC(N2CCC2)CC1 |
98,534,415 | CC1=C(O)NC(CC(=O)[C@@H](O)CO)=CN1 |
143,000,487 | COc1ccc(-c2cnc(NCC(=O)Cc3ccc(O)cc3)c(CCC3CCCCC3)n2)cc1 |
66,591,744 | CCOC(=O)C1CCC(OC(C(=O)OC(C)(C)C)(N2CCCC2)N2CCC2)CC1 |
140,385,737 | CC1=COC(SCCC=C(F)F)(C(=O)NS(C)(=O)=O)N1 |
141,068,196 | CC(C)(C)c1cccc(C(C)(C)C)c1/N=C/Cc1ccccn1 |
100,787,230 | CN(c1ccc(CC(=O)N2CCN(c3ccccc3)CC2)cc1)S(C)(=O)=O |
30,727,590 | O=C1N[C@@](Cc2ccccc2)(c2ccccc2)C(=O)N1CN1CCN(Cc2cccs2)CC1 |
21,647,772 | CCCCCCN(C(N)=O)c1ccc(NNC=O)cc1 |
98,819,302 | O=S(=O)(c1ccccc1)N1C[C@@H]2CN(Cc3cccc(Cl)c3)[C@H]2C1 |
97,062,971 | CC(=O)c1cccc(O[C@H](C)C(=O)N2CC[C@H]3[C@H](CCCN3Cc3ccccc3)C2)c1 |
67,163,555 | O=C(O)c1cc(Cl)ccc1NC(=O)[C@H]1CCCC[C@H]1C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1 |
59,611,151 | O=C(CBr)c1ccc2c(c1)oc1cc(C(=O)CBr)ccc12 |
54,618,712 | CNC[C@@H]1Oc2ncc(/C=C/c3ccccc3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C |
156,257,473 | CCSc1ccc(CNC(=O)c2cc3c(s2)C2(CCN([C@H](C)c4cnc(C(C)(F)F)nc4)CC2)OC2(CC2)C3)nc1 |
118,299,039 | CC(=O)Nc1cc(N(C)CCC#N)ccc1/N=N/c1ccc([N+](=O)[O-])cc1C(F)(F)F |
169,659,431 | C#C[C@H]1COCCN(C(C)C)C1 |
16,644,053 | COc1ccc(-n2c(COc3ccc4c(c3)OCO4)nnc2SCc2ccccc2)cc1 |
169,726,819 | CC/C=C\CCCCCCCC/C=C/CCCC.CCCCCCCCOOC |
13,912,564 | CCOC(=O)CC[C@H](NC(=O)c1ccc(/C=C/c2cnc3nc(N)nc(N)c3c2)cc1)C(=O)OCC |
54,717,207 | O=C(NC=C(c1ccccc1)c1ccccc1)c1sc2ccoc2c1O |
126,639,947 | CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@H]3C[C@@H](COP4(=O)N=C(c5cccnc5)OC(c5cccnc5)O4)CC(=O)O3)C21 |
145,279,103 | COc1ccc(N(C)/C(=C/C(C)=O)c2ccccc2C)cc1CC(C)(C)C |
144,544,337 | C=C.CCC(C)(C)/C=C\N=N\C |
144,423,839 | Cc1c2ccccc2c(Br)c2ccccc12.[H]/N=C/C(=C\N)c1ccccc1 |
98,374,502 | CCCCCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCCN(C)C)cc1OCC |
161,496,659 | O=C(CCc1ccc(F)cc1Cl)[C@H]1CC[C@@H](O)c2ncccc21 |
72,628 | CC1(C)Nc2cccc3cccc(c23)N1 |
87,682,374 | CCO[Si](CCCCCCCCCCCCCCCCCCCCCCCCCCCl)(OCC)OCC |
50,844,366 | CC(=O)NCC(=O)NCc1ccc2c(c1)ncn2C(C)C |
70,376,970 | COc1ccc([C@@H](Cl)[C@@](C)(OC(C)=O)C(=O)O)cc1 |
92,415,132 | C[C@@H]1CN(C(=O)Cn2c(C3CCNCC3)cc3cccnc32)C[C@H](C)O1 |
164,717,371 | CCCCCCCCCCCC(CCCCCCCCC(=O)OCC(CCCC)CCCCCC)OC(=O)Oc1ccc([N+](=O)[O-])cc1 |
87,470,296 | CCCCOC(=O)[C@@]1(C)CO1 |
68,076,996 | CCN(C[C@H]1C[C@@H](n2ccc3c(NCc4ccc(OC)cc4C)ncnc32)[C@@H]2OC(C)(C)O[C@H]12)C1CC(CCC(=O)Nc2ccc(C(C)(C)C)cc2N)C1 |
100,443,729 | CCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O |
91,351,280 | Cc1ccc(S(=O)(=O)N[C@@H](CCCN)CSc2ccccc2)c2ccccc12 |
6,034,130 | Cc1ccc2sc(/C=C/c3ccccc3C)nc2c1 |
40,457,862 | CC1(C)[C@@H](CC[N+]2(C)CCCCC2)C[C@H]1C[N+]1(C)CCCCC1 |
155,211,700 | CN1CC=C(c2cc(NC(=O)O)c(Cl)cn2)CC1 |
87,994,125 | Cl.Cl.OCCC1=CCC=C1.[CH].[CH].[CH]1c2ccccc2-c2ccccc21.[Si]=[Zr] |
118,233,128 | CCC1(C)COP(=O)(N(C)CCNPC)OC1 |
56,647,941 | O=c1cc(-c2ccccc2)nc2ccc(-c3ccccc3)cn12 |
168,864,160 | C=CC(=O)OC(C)CCCCCC[Si](C)(C)Cl |
26,135,024 | CCC(=O)N1CC(=O)N(CCc2ccccc2)C[C@H](OCc2cccc(OC)c2)C1 |
97,967,881 | COC(=O)c1ccc(NC(=O)C[C@H]2C(=O)N(c3ccc(Cl)c(Cl)c3)C(=S)N2CCc2ccc(OC)c(OC)c2)cc1 |
68,202,648 | COC(=O)[C@@H]1C[C@@H](OC(=O)N2Cc3cccc(Br)c3C2)CN1CC(=O)c1ccccc1 |
146,360,210 | c1ccc(-c2ccc(-n3c4ccccc4c4c3ccc3c5ccccc5n(-c5nc6c7c(cccc7n5)Oc5ccccc5-6)c34)cc2)cc1 |
69,132,079 | COc1ccc(C(=O)Nc2cccc(-c3ccnc4c(-c5ccncc5)cnn34)c2)cc1C(F)(F)F |
88,624,329 | CCCCC1CCC(C#Cc2ccc(OC(F)(F)C(F)F)cc2)CC1.CCCCCC1CCC(C#Cc2ccc(OC(F)(F)C(F)F)cc2)CC1 |
145,991,764 | CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(/C=N/N4CCN(S(C)(=O)=O)CC4)cc3)c(F)c2)C(=O)O1 |
88,072,380 | CCCC/C=C/C[C@H](O)CNS(=O)(=O)c1ccc(Cl)s1 |
88,067,220 | CC(C)C[C@@H](C(=O)NN(C1CCCCC1)S(C)(=O)=O)[C@H](C/C=C/c1ccccc1)C(=O)NO |
138,511,024 | OC[C@H]1CC(O)[C@@H](O)CN1CC(F)(F)CCCOCc1ccc(-c2ccccc2)cc1 |
157,243,814 | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)CC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)CC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCN=C(N)N)CC(=O)[C@H](NC(=O)CSC[C@@H]2C[C@@H]3c4cccc5c4C(=CC5)C[C@H]3N(C)C2)CCCC(=O)[C@H](Cc2ccccc2)CC1=O |
97,326,544 | CCc1nc(CN(C(C)=O)[C@H]2CCN(C(=O)CCCCOc3cc(C)ccc3C)C2)no1 |
129,497,688 | CC[C@H](Cl)C(=O)N1CC[C@@](O)(C(F)(F)F)C1 |
99,999,457 | COC[C@]1(C#N)C[C@@H]1S(=O)(=O)c1ccc(C)cc1 |
51,075,254 | O=C(Cn1cnc2ncccc2c1=O)NCc1ccc(F)cc1 |
39,359,316 | CC(C)c1ccc(S(=O)(=O)N(C)CCO)cc1 |
140,948,021 | c1ccc(-c2nc(-n3c4ccc(-c5ccc6c(c5)n5c7ccccc7nc5n6-c5ccc6c(c5)oc5ccccc56)cc4n4c5ccccc5nc34)nc3ccccc23)cc1 |
124,213,748 | Cc1nc(CC2CCN(C)CC2)nn1CCc1ccccc1 |
118,741,241 | C[C@H](O)CNc1cc(-c2ccccc2)ncn1 |
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