CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
141,364,032 | CCC[Si](O)(O)OC1(CC)OCCCO1 |
100,696,299 | CC(=O)c1cccc(NC(=O)[C@@H]2[C@@H](C(=O)O)[C@H]3CC[C@@H]2C3=C(C)C)c1 |
132,068,663 | CC[C@H](Nc1cc(C)c(-c2sc(C(=O)N[C@@H]3CC[C@@H](O)C3)nc2C(=O)N2CC(F)(F)C[C@@H]2C)cn1)C(F)(F)F |
107,361,475 | CCC(N)C(=O)c1sccc1Cl |
21,313,635 | Cn1c(-c2ccccc2)nnc1-c1ccc(C(=O)O)cc1 |
130,252,494 | C#Cc1ccc2c(c1)-c1c(C#N)cc3c4c(cc(C#N)c(c14)S2(=O)=O)C(=O)OC3=O |
15,845,455 | O=C(NCc1ccccn1)Nc1ccc(C(F)(F)F)cc1 |
95,599,849 | CC[C@@H]1CN(c2cnc3ccccc3n2)CCN1C[C@@H](C)O |
70,998,103 | CC1(C)CCCN(C(=O)C2C=C(C3CCN(C(=O)CCNS(C)(=O)=O)CC3)SC2)CC1 |
68,791,134 | NC(=O)c1cc(-c2ccc(CO)cc2)cc2c(C3CCN(S(=O)(=O)CCCN4CCCC4)CC3)c[nH]c12 |
12,040,721 | CC1=CC(c2ccco2)=C(C)C1[Si](C)(C)C1C(C)=CC(c2ccco2)=C1C |
2,347,302 | C[C@@H]1CCC[C@H](C)N1C(=O)CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O |
169,114,395 | CC1CCCN(C(=O)C(=O)Nc2cncc3[nH]ncc23)C1.c1ccc2sc(CCN3CCCC3)nc2c1 |
69,576,511 | CCCCCCCCCCCCCCCCCCC[n+]1cc(CCCCCCCCCCCC)cc(CCCCCCCCCCCC)c1 |
141,398,945 | C=C[C@H](c1ccccc1/C=C/CCl)N(CCC)C(=O)O |
140,615,133 | Cc1nc(-c2c(Cl)c3ccccc3n2-c2ccc(CNC(=O)C3(NC(=O)c4sc(C)nc4C)CC3)cc2)no1 |
89,351,718 | C=C[C@H](CO[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[C@@H]1[C@@H](C)COCc1ccc(OC)cc1 |
51,589,112 | O=C(CN1CCc2sccc2[C@@H]1c1ccco1)Nc1ccc2c(c1)OCCCO2 |
100,163,120 | CC[C@@H](C(=O)NC(C)C)N(CCc1ccccc1)C(=O)CN(c1cc(Cl)cc(Cl)c1)S(=O)(=O)c1ccc(C)cc1 |
145,047,814 | CCCN(C)Cc1cn[nH]c1C1CCC2(CC1)CN(C)C(=O)N2CC(C)C |
137,394,804 | CC(C#N)CC1(C#N)C2CC[C@@H](C2)C1C#N |
142,449,604 | Cc1ccc(C2CCC(C3C(C(=O)O)CC3(C)C)CC2)cc1 |
92,537,957 | O=C1C=C[C@@H]2CC[C@@H]2CC1 |
85,626,173 | CCOC(C)CCCC(C)(C)O |
117,890,252 | Nc1ncnc2c1nc(Sc1ccc(F)cc1Cl)n2CCCBr |
725,613 | C[C@@H]1CCCN(c2nc3ccccn3c(=O)c2C=O)C1 |
67,340,574 | COC(=O)c1cccc(Oc2ccc(-c3cc(C(F)(F)F)c(C#N)c(=O)n3Cc3ccc(C)cc3C)cc2)c1 |
134,518,563 | COc1ncncc1-c1cn(C(c2cn(-c3ccccc3F)nn2)C2CC2)c2ncnc(N)c12 |
18,924,166 | CC(CF)C(=O)Cl |
54,359,724 | CC=C(C=C(C)C(=O)O)C(=O)O |
161,752,381 | C/C=C/C(=O)NC.C=C |
137,661,945 | CCN(CC)CCn1c(I)c(Cl)c2c(Cl)cc(C(N)=O)nc21 |
167,223,622 | C/N=C(\c1ccc(N)cc1C)c1cc(C(=O)Nc2ccc(OC)cc2)ccc1N |
135,307,598 | CC1(C)O[C@@H]2[C@H](O1)[C@@H](C(O)c1ccc(F)c(F)c1)C[C@H]2n1ccc2c(NO)ncnc21 |
139,978,557 | CCCC(=O)N1CCc2c(Br)cccc2C1 |
140,371,368 | COC(C)c1c(COc2cccc3ccccc23)ccc(-c2ccccc2)c1C1CC(O)CCO1 |
59,720,869 | CC12CCC(C(C3CCC4(C)OC4C3)(C(Br)(Br)Br)C(Br)(Br)Br)CC1O2 |
124,264,011 | CN(C)CCNc1nc(NCc2ccc(F)cc2)cc(C(F)(F)F)n1 |
88,388,005 | CN1C=CN2NC(S/C=C/C3=C(C(=O)O)N4C(=O)[C@@H](NC(=O)/C(=N\OC5CCCC5)c5nsc(N)n5)[C@@H]4SC3)=CC=C12 |
7,239,548 | COC(=O)c1ccc(C(=O)OCC(=O)Nc2ccc(C#N)c(Cl)c2)cc1 |
59,451,985 | O=CN1CCC(c2ccc(COc3c(-c4cccc(-n5ncc(C(=O)O)c5C(F)(F)F)n4)cccc3C(F)(F)F)cc2)CC1 |
130,285,293 | N/C=C\C(=C/N)Nc1nn(C2CCCCC2)cc1C(N)=O |
129,584,245 | COc1ccc(CN2CCC[C@](O)(COc3ccc(C)cc3C)CC2)cc1OCCCN1CCCCCC1=O |
154,988,731 | O=C1CC(C2CC3C(=O)N(CCCSCCSCCS)C(=O)C3c3ccccc32)C(=O)N1CCCSCCSCCS |
146,405,749 | OSC(=S)N(Cc1ccccc1)Cc1ccccc1 |
71,017,141 | C[C@@H]1CC2CN1CCn1[nH]c3c(cccc3c1=O)-c1nc3c(cc(N4C=CC5C=CC=CC54)cc3[nH]c1=O)O2 |
88,714,402 | CC1C[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@@]3(F)C(=O)C[C@]2(C)[C@@]1(O)C(=O)CCl |
58,809,315 | CC(C)[C@H](Nc1nc(CN2CCN(S(=O)(=O)c3ccc(-c4ccno4)s3)CC2)nc2ccccc12)C(N)=O |
19,376,379 | [H]/N=C(\N)c1ccc(-c2ccc(-n3cnc(CC(C(=O)O)N(Cc4ccccc4)Cc4ccccc4)c3)nn2)cc1 |
45,877,333 | COc1ccccc1CN(C)C(=O)C1=NCC(=O)N(c2ccccc2)N1 |
169,223,824 | C#CCN(CC(O)C(O)[C@@H]1OC(c2ccccc2)OC[C@H]1O)CC(O)C(O)[C@@H]1OC(c2ccccc2)OC[C@H]1O |
125,425,203 | CCNC[C@@H](C)[C@@H]1CCCCN1 |
89,167,317 | C=Nc1c(Cl)cccc1Cl |
139,738,190 | Fc1c(F)c(F)c([B-](c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F.O=C(O)c1cccc(OC(=O)c2cncc[n+]2Cc2ccccc2)c1 |
87,076,112 | CCC(C)OC(=O)C(C)(C)CCCCC(CO)CCCCC(C)(C)C(=O)O |
160,473,023 | C=S(C)(=O)c1cccc(C[C@H](NC(=O)c2c(Cl)cc(CCC(=O)c3ccc4ccoc4c3)cc2Cl)C(=O)O)c1.CC(=O)NC(C)c1cccc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc4ccoc4c2)C3)C(=O)O)c1.CCCC/C(=N\C[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(CCC(O)c1cccc(O)c1)C2)C(=O)O)NC#N.CCCN(CCO)C(=N[C@H](NC(=O)c1c(Cl)cc(CCC(O)c2cccc(O)c2)cc1Cl)C(=O)O)NC#N.C[C@H]1CCN(... |
170,529,179 | C#CCSP(=S)(SCC)SCC |
70,169,764 | COc1ccc(C2=CCOc3cc(N4CCOCC4)c4ccccc4c32)cc1F |
42,118,770 | CN(C[C@H]1CCCN(CCc2ccccc2F)C1)C(=O)c1cccc(F)c1 |
92,881,187 | COc1ccc(C)cc1NC(=O)[C@@H](C)Oc1ccc(=O)n(-c2cc(Cl)ccc2C)n1 |
139,686,858 | O=S(=O)(CCc1ccc2oc(SCCC=C(F)F)nc2c1)CCc1ccc2oc(SCCC=C(F)F)nc2c1 |
57,642,975 | CCCCc1cc(O)c2sc3nc(COC)n(Cc4ccccc4)c(=O)c3c2c1 |
166,657,994 | C=C/C=C(\C=C(/C)CNC(=O)OC(C)(C)C)c1cc(C(=O)Nc2ccccc2CC(=O)OCC)cc2c1ccn2C |
72,546,731 | CCS(=O)(=O)Nc1cccc(Cc2c(C)c3cc(Cl)c(OC(=O)N(C)C)cc3oc2=O)c1 |
159,941,410 | c1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccc(-c5ccc6c(c5)-c5ccccc5C65c6ccccc6-c6sc7ccccc7c65)cc4)n3)cc2)cc1.c1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4cccc(-c5cccc6c5-c5ccccc5C65c6ccccc6-c6sc7ccccc7c65)c4)n3)cc2)cc1.c1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccccc4-c4cccc5c4-c4sc6ccccc6c4C54c5ccccc5-c5ccccc54)n3)cc2)cc1 |
146,340,010 | CC(C)CCOC1CC(OC2CCN(CCOC(C)C)CC2)C1 |
53,069,598 | Cc1nn(-c2cc(N3CCOCC3)ncn2)c(C)c1CCC(=O)Nc1ccc(C(C)C)cc1 |
140,227,715 | CNc1cccc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)c1 |
144,249,978 | C=C=Cn1/c(=N\C)c(N2CCN(C)CC2)nc2c(CC)c(F)ccc21 |
22,154,211 | COc1ccc(CCN2CCCCC2Sc2ccc(NS(C)(=O)=O)cc2)cc1OC |
2,233,850 | Cc1ccc(N([C@@H](C)C(=O)Nc2ccc(C)c(Cl)c2)S(C)(=O)=O)cc1C |
143,757,667 | Cc1cc[pH]c1-c1ccc(NC(=O)c2c(F)cccc2F)cc1 |
146,579,342 | CC1(C)c2ccccc2-c2ccc(N(c3ccc4c(c3)C3(c5ccccc5Sc5ccccc53)c3ccccc3-4)c3ccccc3-c3ccccc3)cc21 |
129,048,856 | CC(C)CCC[C@@H](C)[C@H]1CCC2[C@@H]3CC=C4C[C@@H](OCCN)CC[C@]4(C)C3CC[C@@]21C |
137,454,037 | CCOC(=O)C(C)N1C(=O)C2(CC2)Oc2cc(F)c(N3C(=O)c4ccc(F)cc4C3=O)cc21 |
140,128,021 | C=C(C)C(=O)OCCOc1ccc(C2(c3ccccc3)c3ccccc3-c3ccccc32)cc1-c1ccccc1 |
131,724,769 | C[C@H](O)[C@@]1(Br)OC(=O)C(O)=C1O |
147,851,784 | C[IH]CC(C)([IH]C)C(=O)Oc1ccc(O)cc1 |
84,793,441 | NCc1ccc(Br)cc1C(=O)O |
169,768,048 | Cc1c(C2C[C@H]3CC[C@@H](C2)N3C(=O)O)sc2[nH]cc(C(C)C)c12 |
20,027,819 | CC(C)N1C(=O)C2CC(c3ccc(N)cc3)(C2)C1=O |
164,984,300 | CCCCCCCC1(CCCCCCC)c2ccccc2-c2ccc(-c3ccc4c(c3)C(C)(C)c3cc(-c5cc6c(c7c5oc5ccccc57)-c5ccc(N(c7ccc8c(c7)C(C)(C)c7c9c(c%10oc%11ccccc%11c%10c7-8)-c7ccccc7C9(C)C)c7ccc8c(c7)C7(c9ccccc9-c9ccccc97)c7ccccc7-8)cc5C6(CCCCCCC)CCCCCCC)ccc3-4)cc21.CCCCCCCC1(CCCCCCC)c2ccccc2-c2ccc(-c3ccc4c(c3)C(C)(C)c3cc(-c5ccc(-c6cc7c(c8c6oc6ccccc68)... |
153,416,979 | CCc1cccc(CC)c1-c1c(C)nn(-c2cccc(Oc3ccc4c5ccccc5n(-c5cccc(C(C)(C)C)c5)c4c3)c2)c1C.[Pt] |
97,007,198 | Cc1cccc(S[C@@H]2CCCCN(C(=O)c3ccc(F)cc3)C2=O)c1 |
90,376,480 | N#Cc1ccc(Br)c(C(Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)F)c3c2C(F)(F)CCC3(F)F)n1 |
141,336,760 | O=C(Oc1ccco1)c1ccoc1N1C(=O)CCC1=O |
74,244,401 | Cc1ncc(CN2C[C@@H]3CCC[C@H](C2)C(=O)N3)n1C |
164,868,154 | CC1(CCCN2CCc3cc(C(=O)NO)cc(F)c3C2)CCC1 |
22,036,179 | COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2ccc(NCc3ccc(C)cc3)cc2)cc1 |
92,919,153 | COc1ccc(/C=N\n2[nH][n+](C)c(C(=O)NCc3ccccc3)c2=O)cc1 |
124,625,309 | O[C@@]1(CN[C@@H]2CCCc3occc32)CCSC1 |
51,931,714 | O=C(N[C@H]1CCS(=O)(=O)C1)c1ccccc1C(=O)c1ccc(Cl)cc1 |
87,937,782 | [Bi]c1ccccc1.c1ccncc1.c1ccncc1 |
6,974,295 | CCc1ccccc1N(CC(=O)N[C@@H]1C[C@@H]2CC[C@@H]1C2)S(C)(=O)=O |
24,288,378 | Cc1cc(Nc2ccc(NC(=O)c3ccc(Cl)c(Cl)c3)cc2)ncn1 |
140,174,909 | CC=CC(=O)NC(C=O)CCCOC(C)=O |
148,277,039 | O[C@@H]1[C@H]2OB(c3ccccc3)O[C@@H]1[C@H]1CO[C@@H]2O1 |
9,572,070 | NC(N)=N/N=C/c1c(-c2ccc(Cl)cc2)nc2sc(Cl)cn12 |
45,881,479 | O=C(CCSCc1nc(-c2ccccc2)no1)Nc1ccc2c(c1)OCO2 |
87,936,076 | C=C(C)C(=O)NC[Si](C)(OC)OC |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.