CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
139,951,418 | CC1OC(C)(C)C1CO |
67,765,661 | COCCNCc1cnc2nc(-c3cc(OCc4ccccc4)ccc3CC(C)C)[nH]c2c1 |
129,614,305 | c1ccc(-n2nnnc2N2CCC(Cn3ccnc3)CC2)cc1 |
69,527,420 | CCN(CCC1CC1)c1ccc2c(c1CCc1cc(C#N)cc(C(F)(F)F)c1)CCCC2 |
162,216,024 | O=c1ccn(-c2ccccc2)c(CF)c1 |
163,788,482 | CC(C)(C)c1ccc2c(c1)oc1cc(C(C)(C)C)ccc12.CC(C)(C)c1ccc2c(c1)oc1ccc(C(C)(C)C)cc12.CC(C)(C)c1ccc2c(c1)sc1cc(C(C)(C)C)ccc12.CC(C)(C)c1ccc2oc3ccc(C(C)(C)C)cc3c2c1.CC(C)(C)c1ccc2oc3cccc(C(C)(C)C)c3c2c1.CC(C)(C)c1ccc2sc3c(C(C)(C)C)cccc3c2c1.CC(C)(C)c1ccc2sc3cccc(C(C)(C)C)c3c2c1.CC(C)(C)c1cccc2c1-c1cccc(C(C)(C)C)c1C2(C)C.CC(C)... |
169,834,215 | C=CS[C@@H]1c2c(OC(C)=O)c(C)c3c(c2C(COC(=O)[C@@H]2NCCc4cc(OC(=O)N(C)CCN(C)C(=O)OCc5ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCC(=O)C(C)C)C(C)C)cc5)c(OC)cc42)N2[C@@H]1[C@H]1c4c(cc(C)c(OC)c4O)C4(C)C[C@@H]([C@@H]2O)N14)OCO3 |
161,635,808 | CC(=O)N1CCC(C(=O)Nc2cccc3sc(Nc4ccccc4)nc23)CC1.CCC(=O)Nc1cccc2sc(Nc3ccccc3)nc12.O=C(Nc1cccc2sc(Nc3ccccc3)nc12)c1ccc2c(c1)OCO2.O=C(Nc1cccc2sc(Nc3ccccc3)nc12)c1ccccn1.O=C(Nc1cccc2sc(Nc3ccccc3)nc12)c1ccncc1 |
141,848,031 | COCc1ccccc1N(C=O)C1CCN(C(=O)c2ccc(OC3CCNCC3C)cc2OC)CC1 |
160,422,652 | C=C1[C@@H](C)N(C2CCCC2)c2nc(N3CCc4cc(C(=O)NC5CCN(C)CC5)ccc43)ccc2N1C.C=C1[C@@H](CC)N(C2CCCC2)c2nc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)ncc2N1C.CC[C@@H]1C(=O)N(C)c2ccc(N3CCc4cc(C(=O)NC5CCN(C)CC5)ccc43)nc2N1C1CCCC1.CC[C@@H]1C(=O)N(C)c2cnc(N3CCOc4cc(C(=O)NC5CCN(C)CC5)ccc43)nc2N1C1CCCC1.CC[C@@H]1C(=O)N(C)c2cnc(N3CCc4cc(C(=O)NC5C... |
140,238,158 | O=C(O)C1CN(C(=O)O)CC1CF |
89,242,122 | COc1ccc(S(=O)(=O)N(C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)C(CC(N)=O)NC(=O)c2ccc3ccccc3n2)OC2CCCCC2)cc1 |
164,862,456 | CCCC(NS(=O)(=O)c1ccc(OC(F)(F)F)cc1)c1ccc2c(c1)OCO2 |
139,454,303 | C=C(/N=C(/N=C(\C)c1ccc2c3c(cccc13)C1(c3ccccc3-c3ccccc31)c1ccccc1-2)c1ccc2c(c1)oc1ccccc12)c1ccccc1 |
171,040,176 | CC([O-])=C(/N=N/c1cc(S(=O)(=O)Nc2ccccc2)ccc1O)C(=O)Nc1ccccc1.CC([O-])=C(/N=N/c1cc(S(=O)(=O)Nc2ccccc2C(=O)[O-])ccc1O)C(=O)Nc1ccccc1.[Co+3] |
16,432,992 | CC(C)CNS(=O)(=O)c1ccc(NC(=O)CN2CCCCCC2)cc1 |
3,946,415 | Cc1c(NC(=O)COc2cccc(Br)c2)c(=O)n(-c2ccccc2)n1C |
118,084,248 | COc1ccc(Cl)cc1CCN1C(=O)c2ccc(Br)c(=O)n2CC1C |
57,834,130 | O=CCCc1cccc(-c2ccccc2)n1 |
164,755,426 | CC(C)(C)c1ccc(-c2cc(-c3ccc(C(C)(C)C)cc3)cc(-c3cc(-c4cc(-c5ccc(C(C)(C)C)cc5)cc(-c5ccc(C(C)(C)C)cc5)c4)cc(C4(c5cc(-c6cc(-c7ccc(C(C)(C)C)cc7)cc(-c7ccc(C(C)(C)C)cc7)c6)cc(-c6cc(-c7ccc(C(C)(C)C)cc7)cc(-c7ccc(C(C)(C)C)cc7)c6)c5)c5ccccc5-c5c(-c6ccccc6-c6ccccc6)cccc54)c3)c2)cc1 |
59,400,107 | Cn1ccc(S(=O)(=O)N2CC(Nc3nc(N)nc4[nH]ncc34)Cc3ccccc32)n1 |
57,832,527 | COc1cc(C[C@@H](OC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)N2CCC(C3CCN(C)CC3)CC2)cc(C)c1O |
169,591,337 | C=CCOc1ccc2occ(CC(=O)OCC)c2c1 |
159,565,142 | CCc1ccc2c(c1)-c1cc(-c3cccc[n+]3C)c(C)cc1C2(C)C |
153,394,322 | C1=CC(c2nc(-c3ccccc3)nc(-c3cccc(-c4cccc5c(-c6ccccc6)c(-c6ccccc6)c6ccccc6c45)c3)n2)=CCC1 |
134,217,293 | C1=CC2C(c3ccccc3N2c2cc(-n3c4ccccc4c4c5oc6ccccc6c5ccc43)ccc2-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c2oc3ccccc3c21 |
145,675,502 | CC(C)(C)NSc1ccc(-c2oc(C(=O)NC34CCC(C(=O)O)(CC3)C4)nc2CC2CCCCC2)c2ccccc12 |
161,806,717 | CCCC[N+](C)(C)CCOC(C)COC(C)COC(C)COC(C)COC(C)COC(C)COC(C)COC(C)COC(C)COC(C)COCCN(CC)c1cccc(C)c1 |
87,057,894 | N/C=C/Cc1cnc[nH]1 |
97,947,534 | Cc1c(-c2ccc(Cl)cc2Cl)nc2ccccc2c1C(=O)NC[C@@]1(C)C[C@H](NC(=O)c2c(C)c(-c3ccc(Cl)cc3Cl)nc3ccccc23)CC(C)(C)C1 |
71,213,792 | CCC1OC(O)(C(=O)O)CC(O)C1NCO |
24,813,411 | Cc1ccc(-c2nn(-c3ccccc3)cc2-c2oc3ccccc3c(=O)c2O)cc1 |
21,043,287 | CCCC(=O)N(CCS)CC(=O)Nc1ccccc1S |
90,252,322 | C[C@H]1C[C@@H](c2ccncc2Nc2ncc3ccc(-c4c(F)cc(C5CC5)cc4F)nn23)C[C@@H](N)[C@]1(C)O |
88,401,129 | C=CCCC1COC(c2ccc(-c3ccc(-c4ccc(C5CO5)c(F)c4F)cc3)c(F)c2F)OC1 |
141,977,345 | CC.CC.CC(C)(O)CCNC1NC=C(/C=C/C2NC=C(C(C)(C)C)O2)S1 |
71,321,941 | N#CC(=CNC(N)=O)C(=O)O |
131,992,057 | CCN(c1ccccc1)C(O)c1nn(C2CCN(C)CC2)c(=O)c2c1c1ccccc1n2C |
1,432,636 | Cc1cccc(C)c1NC(=O)[C@@H](C)Sc1nnc(-c2ccncc2)n1CCc1ccccc1 |
58,361,492 | C=[N+]([O-])c1cc2oc3ccccc3c2cc1C(C)C |
71,903,217 | Cc1ccc(S(=O)(=O)N(C)CC(=O)Nc2c(C)cccc2C)c(C)c1 |
1,137,083 | COc1ccccc1NC(=S)N(Cc1ccc(F)cc1)Cc1cc2cc(C)c(C)cc2[nH]c1=O |
20,073,209 | CCCCCCCCCCCCC#CC(CCCCC(=O)O)SCCNC(=O)C(F)(F)F |
89,915,118 | CC1CCCN1C(=O)c1nn(C)cc1C(N)=O |
71,048,986 | COC1CN(C(=O)C2=CCC(Oc3cc(O[C@@H](C)CO)cc(C(N)=O)c3)C=C2)C1 |
160,662,193 | c1ccc(-c2ccc(-n3c4ccc(-c5ccc6c(c5)c5ccccc5n6-c5cccc(-c6ccccc6)c5)cc4c4c5c(ccc43)C(c3ccccc3)(c3ccccc3)c3ccccc3-5)cc2)cc1.c1ccc(-c2ccc(-n3c4ccc(-c5ccc6c(c5)c5ccccc5n6-c5cccc(-c6ccccc6)c5)cc4c4ccc5c(c43)C(c3ccccc3)(c3ccccc3)c3ccccc3-5)cc2)cc1 |
3,130,452 | COc1cc(C=C2C(=O)OC3(CCCCC3)OC2=O)ccc1OCc1ccccc1 |
58,987,962 | C#Cc1cc(C[C@@H](NC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)C(=O)N2CCC(C3CC4CCC(C3)N4C)CC2)cc(Cl)c1N |
70,432,739 | COC(=O)/C(=C\c1ccccc1C(F)(F)F)C(C)=O |
143,968,107 | CCCCCCCCOC(=O)/C(=C/C=C/N(CCOCCN(/C=C/C=C(/C(=O)OC)S(=O)(=O)c1ccccc1)Cc1ccccc1)Cc1ccccc1)S(=O)(=O)c1ccccc1 |
59,656,361 | O=C(Nc1ccc(S(=O)(=O)NC2CCN(Cc3ccccc3)CC2)c2ccccc12)c1ccccc1 |
88,999,782 | C=C(O)c1ccc(N)c(O)c1 |
139,354,214 | [H]/N=N/S(=O)(=O)OCC1C[C@@H](Nc2ncncc2C(=O)c2cc(Cc3cccc(C)c3)co2)C[C@@H]1O |
100,439,465 | CC[C@@H](C(=O)NC1CCCC1)N(Cc1cccc(OC)c1)C(=O)Cc1ccc(Cl)cc1Cl |
51,033,678 | Cc1cccc(C)c1N1CC(C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)(C(C)O)CC1=O |
16,045,873 | CC(C)CN(NC(=O)c1ccc(CN2CCN(CCCN(C)C)CC2)cc1)c1nc(C#N)ncc1Cl |
67,124,394 | N#Cc1c(N)ncnc1NCCc1nc2ccc(F)cc2cc1C(=O)NCC1CC1 |
139,691,866 | [H]/N=c1\c(C#N)c(SC)c(C(=O)c2ccc(F)cc2)c2scc(C)n12 |
140,094,049 | COCC1C2CCC1C(C(O)C(Cc1ccccc1)N(Cl)C(C)=O)N2 |
165,166,222 | CC(C)c1cc(F)cc(Oc2c(Cl)ccc(CNC(=O)C3CCN(S(N)(=O)=O)CC3)c2Cl)c1 |
159,380,161 | Fc1ccccc1Cn1nc(-c2ncc(F)c(Cl)n2)cc1-c1ccon1.O=C(COc1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1F)N1CCOCC1 |
139,332,253 | O=C(O)c1cn(Cc2cc(F)c3ncc(Cl)cc3c2)nc1CO |
41,167,729 | C[C@@H]1Oc2c(C(=O)N3CCN(c4cnn(-c5ccccc5)c(=O)c4Cl)CC3)cccc2[C@@H]1C |
14,140,171 | Cn1nc([N+](=O)[O-])c2cccnc21 |
13,821,518 | CSCC[C@H]1NC(=O)[C@@H]([C@@H](C)c2cn(C)c3ccccc23)NC1=O |
88,551,458 | c1c2c(cc3nsnc13)N=S=N2 |
50,803,105 | Cc1cccc(-c2nn3c(=O)cc(CN4CCN(C(=O)COc5ccccc5)CC4)nc3s2)c1 |
117,632,215 | O=S(=O)(Nc1nc(Cl)cc(-c2ccccc2F)n1)C1CC1 |
7,532,951 | COc1ccc(-c2csc(NC(=O)c3cccc(OC)c3OC)n2)cc1C |
2,178,287 | COc1ccc(OCCNS(=O)(=O)c2ccc(F)cc2)cc1 |
126,022,680 | Cc1cc(/C=C2/NC(=O)N(Cc3ccc(F)cc3)C2=O)c(C)n1-c1ccc(N(C)C)cc1 |
87,747,712 | NC1=CC(C(F)(F)F)(C(F)(F)F)/C(=C2\C=CC(N)=CC2(C(F)(F)F)C(F)(F)F)C=C1.Nc1ccc(-c2ccc(N)cc2)cc1 |
156,161,133 | C#CCOCCOCCOCCOCCOCCCCn1c(CN2C(=O)C3(CNC3)c3ccncc32)nc2cc(Cl)ccc21 |
20,310,460 | N#Cc1ccc(NC(=S)N(Cc2ccccc2)Cc2ccccn2)cc1 |
58,059,718 | CC(C)C(=[N+]=[N-])C(C)C |
7,208,152 | COc1cccc2sc(N(CCN(C)C)C(=O)c3nc4ccccc4s3)nc12 |
124,157,794 | CC(C)(O)C(F)CNC(=O)c1cnc(-c2cnn3cc(Cl)cnc23)cc1NC1CC1 |
125,724,048 | O=C([C@@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)C1)N1CCN(C/C=C/c2ccccc2)CC1 |
169,279,685 | Cc1c2ccccc2n2c3c4c5c(c6c7ccccc7n(-c7ccccc7)c63)Oc3cccc6c3B5c3c-6cccc3-n4c12 |
121,366,102 | CC(C)Oc1ccccc1-c1oc2ccc(N)cc2c(=O)c1O |
163,554,402 | Nc1cc2c(cc1NO)CCC2N=O |
53,478,815 | CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O[C@H](COC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC)COP(=O)([O-])OCC[N+](C)(C)C |
4,251,196 | Cc1[nH]n(-c2ccc(Cl)cc2)c(=O)c1/C=N/c1ccc(S(=O)(=O)Nc2ccccc2Br)cc1 |
144,591,956 | CC1=CC(C)C(c2ccc(C)cc2C)C(C)=C1 |
58,190,187 | CCOc1ccc(-c2ccc(CC(=O)CCc3cc(F)cc(OCCN4CCCCC4)c3)nc2)cc1 |
140,862,115 | Nc1c(C(=O)Nc2ccc(Cl)cc2)cnn1-c1cccc(Cl)c1Cl |
158,601,554 | Cc1cc[nH]c1C.[Ru] |
142,541,233 | CCC(Cc1ccc(Oc2ccnc3c2cc(C)n3COCC[Si](C)(C)C)cc1)C(=O)O |
2,056,224 | c1ccc(CN2CCN(Cc3cccnc3)CC2)cc1 |
155,090,973 | COc1cc(C(=O)O)nc2ccc(N3CCC(C=Cc4c(-c5c(Cl)cncc5Cl)noc4C4CC4)CC3)cc12 |
84,039,774 | O=CC1CCCc2ccc(Cl)cc21 |
20,378,614 | O=C(Cl)Cc1csc(NC(=O)OCC(Cl)(Cl)Cl)n1 |
46,925,381 | CCCCc1ccc(NC(=O)Cn2c(=O)n(Cc3cccc(Cl)c3)c(=O)c3ccccc32)cc1 |
153,780,207 | CN1CCNC2=CC=CCC21 |
118,875,020 | CN1C(=O)c2c(n[nH]c2Cl)N2CC(C)(C)N=C12 |
89,299,464 | C=CNC(=O)C(N)=C(N)N |
139,565,160 | C=C(/C=C\C1=C(C)C2(CCOCC2)c2[nH]c3cc(Br)ccc3c2C1=O)OC |
143,303,984 | C#CCCCNC(=O)OC(C)(C)C.CCC |
118,553,193 | CC(C)(C)OC(=O)N1CCc2c(sc3ncnc(Nc4cc5cn[nH]c5cn4)c23)C1 |
155,052,857 | C=C1N=C2C=CC(c3ccc4cc(-c5ccc(-c6ccc(C7=CCNC=C7)cc6)c(C(C)(c6ccccc6)c6ccccc6)c5)ccc4c3)=CN2Oc2ccccc21 |
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