smiles stringlengths 13 37 | canonsmiles stringlengths 12 39 | isSmilesEqual bool 2
classes | generic_scaffold stringlengths 12 31 | scaffold stringlengths 0 37 | rdkit_WT float64 146 259 | rdkit_MR float64 29.7 65.2 | rdkit_LogP float64 -3.99 5.42 | rdkit_HA float64 0 7 | rdkit_HD float64 0 5 | rdkit_NumAtoms float64 10 35 | rdkit_TPSA float64 0 158 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CC=C(C)CN1CC(NC1=S)C#N | CC=C(C)CN1CC(C#N)NC1=S | false | CCC(C)CC1CC(CC)CC1C | S=C1NCCN1 | 195.291 | 56.1387 | 1.03488 | 2 | 1 | 26 | 39.06 |
CC=NOCCN(C)C1=CSC=N1 | CC=NOCCN(C)c1cscn1 | false | CCCCCCC(C)C1CCCC1 | c1cscn1 | 199.279 | 55.502 | 1.6016 | 5 | 0 | 26 | 37.72 |
CC1CC=C(C2CN2)N1C(=S)NO | CC1CC=C(C2CN2)N1C(=S)NO | true | CCC(C)C1C(C)CCC1C1CC1 | C1=C(C2CN2)NCC1 | 199.279 | 53.3119 | 0.2 | 3 | 3 | 26 | 57.44 |
CCOC1CS(=O)(=O)C1C(O)C#C | C#CC(O)C1C(OCC)CS1(=O)=O | false | CCCC1CC(C)(C)C1C(C)CC | O=S1(=O)CCC1 | 204.247 | 47.8286 | -0.8174 | 4 | 1 | 25 | 63.6 |
CON=C1CS(=O)(=O)N=C(N1)OC | CON=C1CS(=O)(=O)N=C(OC)N1 | false | CCCC1CC(CC)CC(C)(C)C1 | N=C1CS(=O)(=O)N=CN1 | 207.211 | 45.8105 | -1.1183 | 5 | 1 | 22 | 89.35 |
O=C1NSC(N1)=NC(CC#C)C#C | C#CCC(C#C)N=c1[nH]c(=O)[nH]s1 | false | CCCC(CC)CC1CCC(C)C1 | N=c1[nH]c(=O)[nH]s1 | 193.231 | 50.9244 | -0.3097 | 3 | 2 | 20 | 61.01 |
CC(OC(=O)C1=NSN=C1N)C#C | C#CC(C)OC(=O)c1nsnc1N | false | CCC(C)CC(C)C1CCCC1C | c1cnsn1 | 197.219 | 48.0319 | 0.2988 | 6 | 1 | 20 | 78.1 |
CC(=C)N1C=C(C=N1)N(O)C(N)=S | C=C(C)n1cc(N(O)C(N)=S)cn1 | false | CC(C)C1CCC(C(C)C(C)C)C1 | c1cn[nH]c1 | 198.251 | 54.2819 | 0.8129 | 4 | 2 | 23 | 67.31 |
CN(C)C1=C(O)SC2=C1OC(=O)C2 | CN(C)c1c(O)sc2c1OC(=O)C2 | false | CC1CC2CC(C)C(C(C)C)C2C1 | O=C1Cc2sccc2O1 | 199.231 | 49.6498 | 0.9812 | 5 | 1 | 22 | 49.77 |
COC=C1CC(N)=C(O1)S(C)(=O)=O | COC=C1CC(N)=C(S(C)(=O)=O)O1 | false | CCCC1CC(C)C(C(C)(C)C)C1 | C=C1CC=CO1 | 205.235 | 46.8512 | 0.0669 | 5 | 1 | 24 | 78.62 |
CC(=CC#C)C(=O)OC1=CSN=N1 | C#CC=C(C)C(=O)Oc1csnn1 | false | CCCC(C)C(C)CC1CCCC1 | c1csnn1 | 194.215 | 48.134 | 1.023 | 5 | 0 | 19 | 52.08 |
COC1=COC2=C(C(C)=NS2)C1=C | C=C1C(OC)=COc2snc(C)c21 | false | CCC1CCC2CCC(C)C2C1C | C=C1C=COc2sncc21 | 195.243 | 51.605 | 2.34492 | 4 | 0 | 22 | 31.35 |
CC12C(C#N)C1C(O)C(O)S2(=O)=O | CC12C(C#N)C1C(O)C(O)S2(=O)=O | true | CCC1C2C(C)C(C)C(C)(C)C12C | O=S1(=O)CCC2CC21 | 203.219 | 41.9314 | -1.37762 | 5 | 2 | 22 | 98.39 |
CN(C(=O)C=O)C1(C)CNS1(=O)=O | CN(C(=O)C=O)C1(C)CNS1(=O)=O | true | CCC(C)C(C)C1(C)CCC1(C)C | O=S1(=O)CCN1 | 206.223 | 44.1615 | -1.7071 | 4 | 1 | 23 | 83.55 |
COC1=CCC=C1C1=NC(=O)NS1 | COC1=CCC=C1c1nc(=O)[nH]s1 | false | CCC1CCCC1C1CCC(C)C1 | O=c1nc(C2=CCC=C2)s[nH]1 | 196.231 | 50.4207 | 1.1488 | 4 | 1 | 21 | 54.98 |
OC12CNC1CS(=O)(=O)C2CC#N | N#CCC1C2(O)CNC2CS1(=O)=O | false | CCCC1C(C)(C)CC2CCC21C | O=S1(=O)CC2CNC2C1 | 202.235 | 44.5453 | -1.60002 | 5 | 2 | 23 | 90.19 |
O1C2C3=NSN=C3OC3=CC=CC123 | C1=CC23OC2c2nsnc2OC3=C1 | false | C1CC2CC3CCCC34CC4C2C1 | C1=CC23OC2c2nsnc2OC3=C1 | 192.199 | 44.317 | 1.1943 | 5 | 0 | 17 | 47.54 |
NC(=S)N1C=NCC2=C1OC=CO2 | NC(=S)N1C=NCC2=C1OC=CO2 | true | CC(C)C1CCCC2CCCCC21 | C1=COC2=C(CN=CN2)O1 | 197.219 | 50.3194 | 0.261 | 4 | 1 | 20 | 60.08 |
CN1N=CC23C(CCOS2(=O)=O)C13 | CN1N=CC23C(CCOS2(=O)=O)C13 | true | CC1CCC23C(CCCC2(C)C)C13 | O=S1(=O)OCCC2C3NN=CC231 | 202.235 | 45.7528 | -0.5951 | 5 | 0 | 23 | 58.97 |
CC1CNS(=O)(=O)C(CN)=C(C)O1 | CC1=C(CN)S(=O)(=O)NCC(C)O1 | false | CCC1C(C)CC(C)CCC1(C)C | O=S1(=O)C=COCCN1 | 206.267 | 49.2239 | -0.4853 | 4 | 2 | 27 | 81.42 |
CC(OCS(=O)(=O)C1CO1)=CCO | CC(=CCO)OCS(=O)(=O)C1CO1 | false | CCCC(C)CCC(C)(C)C1CC1 | C1CO1 | 208.235 | 45.4546 | -0.3723 | 5 | 1 | 25 | 76.13 |
S=C1NOCC23CC2(CCNC3)N1 | S=C1NOCC23CNCCC2(C3)N1 | false | CC1CCCC23CCCCC2(C1)C3 | S=C1NOCC23CNCCC2(C3)N1 | 199.279 | 52.0891 | -0.4821 | 3 | 3 | 26 | 45.32 |
CCC12CN1C(C)CS(=O)(=O)C=C2 | CCC12C=CS(=O)(=O)CC(C)N1C2 | false | CCC12CCC(C)(C)CC(C)C1C2 | O=S1(=O)C=CC2CN2CC1 | 201.291 | 52.1168 | 0.7814 | 3 | 0 | 28 | 37.15 |
CC1=CC=CC2=C1NOCS2(=O)=O | Cc1cccc2c1NOCS2(=O)=O | false | CC1CCCC2C1CCCC2(C)C | O=S1(=O)CONc2ccccc21 | 199.231 | 47.9395 | 1.08332 | 4 | 1 | 22 | 55.4 |
CC1=NC(CC(=O)C#CC#C)=CS1 | C#CC#CC(=O)Cc1csc(C)n1 | false | CCCCC(C)CC1CCC(C)C1 | c1cscn1 | 189.239 | 52.171 | 1.19972 | 3 | 0 | 20 | 29.96 |
OC12CNC1C=CC1=C(C2)C=CS1 | OC12CNC1C=Cc1sccc1C2 | false | CC12CCC1CCC1CCCC1C2 | C1=CC2NCC2Cc2ccsc21 | 193.271 | 53.7975 | 1.0203 | 3 | 2 | 24 | 32.26 |
CC1=NC2=C(S1)C(C)=CN(C2)C=N | CC1=CN(C=N)Cc2nc(C)sc21 | false | CCC1CC(C)C2CC(C)CC2C1 | C1=Cc2scnc2CN1 | 193.275 | 54.8287 | 2.23499 | 3 | 1 | 24 | 39.98 |
CCC(O)C12CC(NCC1)S2(=O)=O | CCC(O)C12CCNC(C1)S2(=O)=O | false | CCC(C)C12CCCC(C1)C2(C)C | O=S1(=O)C2CCNC1C2 | 205.279 | 48.9733 | -0.366 | 4 | 2 | 28 | 66.4 |
C=C1C2NC3CC3C2C(=O)S1(=O)=O | C=C1C2NC3CC3C2C(=O)S1(=O)=O | true | CC1C2CC3CC3C2C(C)C1(C)C | C=C1C2NC3CC3C2C(=O)S1(=O)=O | 199.231 | 45.3755 | -0.5684 | 4 | 1 | 22 | 63.24 |
C#CC1=NSC(CC2C=NN=C2)=N1 | C#Cc1nsc(CC2C=NN=C2)n1 | false | CCC1CCC(CC2CCCC2)C1 | C1=NN=CC1Cc1ncns1 | 190.231 | 52.022 | 0.7483 | 5 | 0 | 19 | 50.5 |
CCC1=CN=C(N)C(=C)S(=O)(=O)O1 | C=C1C(N)=NC=C(CC)OS1(=O)=O | false | CCC1CCC(C)C(C)C(C)(C)C1 | C=C1C=NC=COS1(=O)=O | 202.235 | 49.1412 | 0.4687 | 5 | 1 | 23 | 81.75 |
CCC1NCC(=C1)C1=NC(N)=CS1 | CCC1C=C(c2nc(N)cs2)CN1 | false | CCC1CCC(C2CCC(C)C2)C1 | C1=C(c2nccs2)CNC1 | 195.291 | 56.5851 | 1.4905 | 4 | 2 | 26 | 50.94 |
COC(NC=N)=NC1=CC=C(N)S1 | COC(=Nc1ccc(N)s1)NC=N | false | CCCC(CC)CC1CCC(C)C1 | c1ccsc1 | 198.251 | 54.7548 | 1.16087 | 5 | 3 | 23 | 83.49 |
O=CN1CC2=C(CO1)N=C(S2)C#C | C#Cc1nc2c(s1)CN(C=O)OC2 | false | CCC1CCC2CC(CC)CC2C1 | c1nc2c(s1)CNOC2 | 194.215 | 46.445 | 0.528 | 4 | 0 | 19 | 42.43 |
CC=C1C2NCC(OC2C)S1(=O)=O | CC=C1C2NCC(OC2C)S1(=O)=O | true | CCC1C2CCC(CC2C)C1(C)C | C=C1C2COC(CN2)S1(=O)=O | 203.263 | 48.8025 | 0.0216 | 4 | 1 | 26 | 55.4 |
CC1(CC(C1=O)S(C)(=O)=O)C(N)=O | CC1(C(N)=O)CC(S(C)(=O)=O)C1=O | false | CC(C)C1(C)CC(C(C)(C)C)C1C | O=C1CCC1 | 205.235 | 45.5572 | -1.136 | 4 | 1 | 24 | 94.3 |
CCC1=CSC(=C1)C1=NOC(=O)O1 | CCc1csc(-c2noc(=O)o2)c1 | false | CCC1CCC(C2CCC(C)C2)C1 | O=c1onc(-c2cccs2)o1 | 197.215 | 47.73 | 1.9187 | 5 | 0 | 20 | 56.24 |
CC#CC(C)OC1=NN=C(S1)C=O | CC#CC(C)Oc1nnc(C=O)s1 | false | CCCC(C)CC1CCC(CC)C1 | c1nncs1 | 196.231 | 48.8365 | 1.1412 | 5 | 0 | 21 | 52.08 |
CC(C)C1=NSC(CC=CCN)=N1 | CC(C)c1nsc(CC=CCN)n1 | false | CCCCCC1CCC(C(C)C)C1 | c1ncsn1 | 197.307 | 55.8964 | 1.7189 | 4 | 1 | 28 | 51.8 |
CC(O)C1=CC2NS(=O)(=O)C2(O)C1 | CC(O)C1=CC2NS(=O)(=O)C2(O)C1 | true | CC(C)C1CC2CC(C)(C)C2(C)C1 | O=S1(=O)NC2C=CCC21 | 205.235 | 45.1741 | -1.3125 | 4 | 3 | 24 | 86.63 |
OC1=C2C=CSN2N=C1OCC#N | N#CCOc1nn2sccc2c1O | false | CCCCC1CC2CCCC2C1C | c1cc2ccsn2n1 | 195.203 | 45.8418 | 1.00378 | 6 | 1 | 18 | 70.55 |
O=C1COC=CCN2C=NSC2=N1 | O=C1COC=CCN2C=NSC2=N1 | true | CC1CCCCCC2CCCC2C1 | O=C1COC=CCN2C=NSC2=N1 | 197.219 | 50.323 | 0.405 | 5 | 0 | 20 | 54.26 |
CC=C1N(N)S(=O)(=O)C2CN2C1=O | CC=C1C(=O)N2CC2S(=O)(=O)N1N | false | CCC1C(C)C2CC2C(C)(C)C1C | C=C1NS(=O)(=O)C2CN2C1=O | 203.223 | 44.2042 | -1.4224 | 4 | 1 | 22 | 83.48 |
CNC1(C)CC11CCNS(=O)(=O)N1 | CNC1(C)CC12CCNS(=O)(=O)N2 | false | CCC1(C)CC12CCCC(C)(C)C2 | O=S1(=O)NCCC2(CC2)N1 | 205.283 | 49.4879 | -1.0653 | 3 | 3 | 28 | 70.23 |
CC1=NC=C(S1)C1CC(CC#N)N1 | Cc1ncc(C2CC(CC#N)N2)s1 | false | CCCC1CC(C2CCC(C)C2)C1 | c1ncc(C2CCN2)s1 | 193.275 | 51.3627 | 1.7682 | 4 | 1 | 24 | 48.71 |
CC1OS(=O)(=O)C(C)C1(C)C=NO | CC1OS(=O)(=O)C(C)C1(C)C=NO | true | CCCC1(C)C(C)CC(C)(C)C1C | O=S1(=O)CCCO1 | 207.251 | 47.3143 | 0.5897 | 5 | 1 | 26 | 75.96 |
CC1C=C2N(C(=C)NS2(=O)=O)C1=O | C=C1NS(=O)(=O)C2=CC(C)C(=O)N12 | false | CC1CC2C(C(C)CC2(C)C)C1C | C=C1NS(=O)(=O)C2=CCC(=O)N12 | 200.219 | 45.2885 | -0.2897 | 3 | 1 | 21 | 66.48 |
CC1=CC2(C)N(C3=NSN=C23)C1=N | CC1=CC2(C)c3nsnc3N2C1=N | false | CC1CC2(C)C3CCCC3C2C1C | N=C1C=CC2c3nsnc3N12 | 192.247 | 51.2237 | 1.51047 | 4 | 1 | 21 | 52.87 |
CN(C=O)S(=O)(=O)C1COC1C#C | C#CC1OCC1S(=O)(=O)N(C)C=O | false | CCC1CCC1C(C)(C)C(C)CC | C1COC1 | 203.219 | 45.1078 | -1.195 | 4 | 0 | 22 | 63.68 |
CNN=C1CCC2=C1NC(N)=C2Cl | CNN=C1CCc2c1[nH]c(N)c2Cl | false | CCCC1CCC2C(C)C(C)CC12 | N=C1CCc2cc[nH]c21 | 198.657 | 54.1328 | 1.12 | 3 | 3 | 24 | 66.2 |
CCC=NN1CC(NS1(=O)=O)C=O | CCC=NN1CC(C=O)NS1(=O)=O | false | CCCCC1CC(CC)CC1(C)C | O=S1(=O)NCCN1 | 205.239 | 47.3965 | -0.9003 | 4 | 1 | 24 | 78.84 |
CC1=CC(C=C)=C(COC(N)=N)S1 | C=Cc1cc(C)sc1COC(=N)N | false | CCC1CC(C)CC1CCC(C)C | c1ccsc1 | 196.275 | 55.8501 | 2.10959 | 3 | 2 | 25 | 59.1 |
C=CN1OCC=C(CC=O)NC1=S | C=CN1OCC=C(CC=O)NC1=S | true | CCCC1CCCC(CC)C(C)C1 | S=C1NC=CCON1 | 198.247 | 52.4857 | 0.7245 | 3 | 1 | 23 | 41.57 |
C=CC1(CC(=O)C2=C1SC=N2)C=O | C=CC1(C=O)CC(=O)c2ncsc21 | false | CCC1(CC)CC(C)C2CCCC21 | O=C1CCc2scnc21 | 193.227 | 49.0005 | 1.3522 | 4 | 0 | 20 | 47.03 |
CC1=NN2C3CNCC3(C)N=C2S1 | CC1=NN2C(=NC3(C)CNCC23)S1 | false | CC1CC2CC3(C)CCCC3C2C1 | C1=NN2C(=NC3CNCC32)S1 | 196.279 | 55.0367 | 0.4687 | 5 | 1 | 25 | 39.99 |
CC12C=CC(O)C1CS(=O)(=O)C=C2 | CC12C=CC(O)C1CS(=O)(=O)C=C2 | true | CC1CCC2(C)CCC(C)(C)CC12 | O=S1(=O)C=CC2C=CCC2C1 | 200.259 | 49.6706 | 0.4817 | 3 | 1 | 25 | 54.37 |
CNC1=NC(O)=C(OC)C(O)=C1Cl | CNc1nc(O)c(OC)c(O)c1Cl | false | CCC1CC(C)C(CC)C(C)C1C | c1ccncc1 | 204.613 | 48.6753 | 1.1965 | 5 | 3 | 22 | 74.61 |
CS(=O)(=O)N1CCC1(CC=O)C#C | C#CC1(CC=O)CCN1S(C)(=O)=O | false | CCCC1(CC)CCC1C(C)(C)C | C1CNC1 | 201.247 | 48.4118 | -0.3873 | 3 | 0 | 24 | 54.45 |
OC1=CN2C(CC3CCN3C2=S)=N1 | Oc1cn2c(n1)CC1CCN1C2=S | false | CC1CC2CC3CCC3C(C)C2C1 | S=C1N2CCC2Cc2nccn21 | 195.247 | 50.7028 | 0.3521 | 4 | 1 | 22 | 41.29 |
NC(=S)NNC12CC3CC1C2NC3 | NC(=S)NNC12CC3CNC1C2C3 | false | CC(C)CCC12CC3CCC1C2C3 | C1NC2C3CC1CC32 | 198.295 | 53.7925 | -0.9254 | 3 | 4 | 27 | 62.11 |
CC1C=C(C)OC2=NSN=C2N1C | CC1=CC(C)N(C)c2nsnc2O1 | false | CC1CC(C)C(C)C2CCCC2C1 | C1=COc2nsnc2NC1 | 197.263 | 52.159 | 1.659 | 5 | 0 | 24 | 38.25 |
CS(=O)(=O)N(C=O)C1CC=CC=C1 | CS(=O)(=O)N(C=O)C1C=CC=CC1 | false | CCC(C1CCCCC1)C(C)(C)C | C1=CCCC=C1 | 201.247 | 49.4318 | 0.2891 | 3 | 0 | 24 | 54.45 |
O=S1(=O)OC2C=CC1NCCC#C2 | O=S1(=O)OC2C#CCCNC1C=C2 | false | CC1(C)CC2CCCCCC1CC2 | O=S1(=O)OC2C#CCCNC1C=C2 | 199.231 | 47.1165 | -0.406 | 4 | 1 | 22 | 55.4 |
CCC12CCCC1S(=O)(=O)CC2=O | CCC12CCCC1S(=O)(=O)CC2=O | true | CCC12CCCC1C(C)(C)CC2C | O=C1CS(=O)(=O)C2CCCC12 | 202.275 | 49.1568 | 0.9328 | 3 | 0 | 27 | 51.21 |
CC12CC1C=C1C2OC2=C1SN=C2 | CC12CC1C=C1c3sncc3OC12 | false | CC12CC1CC1C3CCCC3CC12 | C1=C2c3sncc3OC2C2CC12 | 191.255 | 50.721 | 2.3273 | 3 | 0 | 22 | 22.12 |
COS(=O)(=O)CC12CN(C1)CC2N | COS(=O)(=O)CC12CN(CC1N)C2 | false | CCC(C)(C)CC12CC(CC1C)C2 | C1CN2CC1C2 | 206.267 | 47.6442 | -1.3945 | 5 | 1 | 27 | 72.63 |
CC(=O)C1=CC=NN(C(N)=S)C1=C | C=C1C(C(C)=O)=CC=NN1C(N)=S | false | CC(C)C1CCCC(C(C)C)C1C | C=C1C=CC=NN1 | 195.247 | 55.0204 | 0.5605 | 3 | 1 | 22 | 58.69 |
NC(C=CC1CN1)C1=NSC(=O)S1 | NC(C=CC1CN1)c1nsc(=O)s1 | false | CC1CCC(C(C)CCC2CC2)C1 | O=c1snc(CC=CC2CN2)s1 | 215.303 | 54.1201 | 0.0926 | 6 | 2 | 22 | 77.92 |
O=COC=C1NC(=S)NC2COC12 | O=COC=C1NC(=S)NC2COC12 | true | CCCCC1CC(C)CC2CCC12 | C=C1NC(=S)NC2COC12 | 200.219 | 47.6294 | -0.7541 | 4 | 2 | 21 | 59.59 |
COC1(C)CNN(CC#C)S1(=O)=O | C#CCN1NCC(C)(OC)S1(=O)=O | false | CCCC1CCC(C)(CC)C1(C)C | O=S1(=O)CCNN1 | 204.251 | 47.8755 | -0.8678 | 4 | 1 | 25 | 58.64 |
CC=C1N(N)S(=O)(=O)NC1=CC=C | C=CC=C1NS(=O)(=O)N(N)C1=CC | false | CCCC1CC(C)(C)C(C)C1CC | C=C1NS(=O)(=O)NC1=C | 201.251 | 50.1189 | -0.0162 | 3 | 2 | 24 | 75.43 |
CC1C2CN2C2=CC(N)=C(Cl)C=C12 | CC1c2cc(Cl)c(N)cc2N2CC12 | false | CC1CC2C(C)C3CC3C2CC1C | c1ccc2c(c1)CC1CN21 | 194.665 | 55.4134 | 2.2279 | 2 | 1 | 24 | 29.03 |
OC1CCNCC2=C(CC1)SN=C2 | OC1CCNCc2cnsc2CC1 | false | CC1CCCCC2CCCC2CC1 | c1nsc2c1CNCCCCC2 | 198.291 | 52.7655 | 0.9299 | 4 | 2 | 27 | 45.15 |
C1C2NC2C2C1CNC1=C2SN=C1 | c1nsc2c1NCC1CC3NC3C21 | false | C1CC2CCC3CC4CC4C3C2C1 | c1nsc2c1NCC1CC3NC3C21 | 193.275 | 52.1634 | 1.0125 | 4 | 2 | 24 | 46.86 |
NS(=O)(=O)CC1=NNCC1=CCO | NS(=O)(=O)CC1=NNCC1=CCO | true | CCCC1CCCC1CC(C)(C)C | C=C1C=NNC1 | 205.239 | 48.5807 | -1.8472 | 5 | 3 | 24 | 104.78 |
CNC1CN(C(C)C1C)S(N)(=O)=O | CNC1CN(S(N)(=O)=O)C(C)C1C | false | CCC1CC(C(C)(C)C)C(C)C1C | C1CCNC1 | 207.299 | 51.2869 | -0.8819 | 3 | 2 | 30 | 75.43 |
O=S1(=O)C2OCC2N2CCC1CC2 | O=S1(=O)C2CCN(CC2)C2COC21 | false | CC1(C)C2CCC(CC2)C2CCC21 | O=S1(=O)C2CCN(CC2)C2COC21 | 203.263 | 47.0428 | -0.3959 | 4 | 0 | 26 | 46.61 |
CC=CCS(=O)(=O)NC(N)=CC#N | CC=CCS(=O)(=O)NC(N)=CC#N | true | CCCCC(C)(C)CC(C)CCC | 201.251 | 49.6199 | -0.19442 | 4 | 2 | 24 | 95.98 | |
CNC1CN(CC#N)C2=CSN=C12 | CNC1CN(CC#N)c2csnc21 | false | CCCC1CC(CC)C2CCCC12 | c1snc2c1NCC2 | 194.263 | 51.7407 | 0.74718 | 5 | 1 | 23 | 51.95 |
CN1OC(=O)C(CN(O)C1=S)C=C | C=CC1CN(O)C(=S)N(C)OC1=O | false | CCC1CC(C)C(C)C(C)CC1C | O=C1CCNC(=S)NO1 | 202.235 | 48.6325 | 0.1683 | 4 | 1 | 23 | 53.01 |
OC(COS(=O)(=O)CC=O)C1CC1 | O=CCS(=O)(=O)OCC(O)C1CC1 | false | CCCC(C)(C)CCC(C)C1CC1 | C1CC1 | 208.235 | 44.5336 | -0.6974 | 5 | 1 | 25 | 80.67 |
O=CN1C2C=C3COS(=O)(=O)C3C12 | O=CN1C2C=C3COS(=O)(=O)C3C21 | false | CCC1C2CC3CCC(C)(C)C3C12 | O=S1(=O)OCC2=CC3NC3C21 | 201.203 | 42.2218 | -1.1358 | 4 | 0 | 20 | 63.45 |
CC1=C(Cl)C(CC2C(N)C2O)=CS1 | Cc1scc(CC2C(N)C2O)c1Cl | false | CC1CCC(CC2C(C)C2C)C1C | c1cc(CC2CC2)cs1 | 217.721 | 55.2422 | 1.57042 | 3 | 2 | 25 | 46.25 |
OCC1(CCN1C=N)C1=CSN=C1 | N=CN1CCC1(CO)c1cnsc1 | false | CCC1CCC1(CC)C1CCCC1 | c1nscc1C1CCN1 | 197.263 | 50.9845 | 0.64347 | 4 | 2 | 24 | 60.21 |
CC(=C)C1=C2NC(=O)OC2=C(N)S1 | C=C(C)c1sc(N)c2oc(=O)[nH]c12 | false | CC1CC2C(C)CC(C(C)C)C2C1 | O=c1[nH]c2cscc2o1 | 196.231 | 53.8321 | 1.7979 | 4 | 2 | 21 | 72.02 |
CC(O)C1=CN(C(C)C1=C)C(N)=S | C=C1C(C(C)O)=CN(C(N)=S)C1C | false | CC(C)C1CC(C(C)C)C(C)C1C | C=C1C=CNC1 | 198.291 | 56.9902 | 0.755 | 2 | 2 | 27 | 49.49 |
NC1CC(=C)CONS(=O)(=O)C1O | C=C1CONS(=O)(=O)C(O)C(N)C1 | false | CC1CCCC(C)(C)C(C)C(C)C1 | C=C1CCCS(=O)(=O)NOC1 | 208.239 | 45.7467 | -1.557 | 5 | 3 | 25 | 101.65 |
NC1CN=CN2C(O)=C(Cl)C(N)=C12 | Nc1c(Cl)c(O)n2c1C(N)CN=C2 | false | CC1CCCC2C(C)C(C)C(C)C12 | C1=NCCc2cccn21 | 200.629 | 51.2046 | 0.3191 | 5 | 3 | 22 | 89.56 |
CN1CC(C=C)(C1C#C)S(C)(=O)=O | C#CC1N(C)CC1(C=C)S(C)(=O)=O | false | CCC1C(C)CC1(CC)C(C)(C)C | C1CNC1 | 199.275 | 53.0228 | -0.097 | 3 | 0 | 26 | 37.38 |
CCC1=C(Cl)C2=C(N1)C1CC1C2O | CCc1[nH]c2c(c1Cl)C(O)C1CC21 | false | CCC1CC2C3CC3C(C)C2C1C | c1cc2c([nH]1)C1CC1C2 | 197.665 | 50.9885 | 2.381 | 1 | 2 | 25 | 36.02 |
CCC1NC(=S)N2N=CC(=O)C=C12 | CCC1NC(=S)n2ncc(=O)cc21 | false | CCC1CC(C)C2CCC(C)CC12 | O=c1cnn2c(c1)CNC2=S | 195.247 | 52.6607 | 0.4306 | 4 | 1 | 22 | 46.92 |
C=NOC1CCC2(CCS2(=O)=O)C1 | C=NOC1CCC2(CCS2(=O)=O)C1 | true | CCCC1CCC2(CCC2(C)C)C1 | O=S1(=O)CCC12CCCC2 | 203.263 | 49.4078 | 0.7284 | 4 | 0 | 26 | 55.73 |
CNN(C=O)C1CCS(=O)(=O)C=C1 | CNN(C=O)C1C=CS(=O)(=O)CC1 | false | CCC(CC)C1CCC(C)(C)CC1 | O=S1(=O)C=CCCC1 | 204.251 | 48.2945 | -0.72 | 4 | 1 | 25 | 66.48 |
CN1CC(O)C(C)=CC2=C1SN=C2 | CC1=Cc2cnsc2N(C)CC1O | false | CC1CC(C)C2CCCC2CC1C | C1=Cc2cnsc2NCC1 | 196.275 | 55.0418 | 1.3571 | 4 | 1 | 25 | 36.36 |
CC1CNS(=O)(=O)NN=CC(C)N1 | CC1C=NNS(=O)(=O)NCC(C)N1 | false | CC1CCCC(C)(C)CCC(C)C1 | O=S1(=O)NCCNCC=NN1 | 206.271 | 50.6099 | -1.2236 | 4 | 3 | 27 | 82.59 |
O=CC#CC1=CSC2=NC(=O)NN12 | O=CC#Cc1csc2nc(=O)[nH]n12 | false | CCCCC1CCC2CC(C)CC12 | O=c1nc2sccn2[nH]1 | 193.187 | 46.6317 | -0.3655 | 5 | 1 | 16 | 67.23 |
C=CC(CC#N)C1COS(=O)(=O)C1 | C=CC(CC#N)C1COS(=O)(=O)C1 | true | CCCC(CC)C1CCC(C)(C)C1 | O=S1(=O)CCCO1 | 201.247 | 47.1458 | 0.67848 | 4 | 0 | 24 | 67.16 |
CC1=NC(CC=CC#C)=C(CO)S1 | C#CC=CCc1nc(C)sc1CO | false | CCCCCC1CC(C)CC1CC | c1cscn1 | 193.271 | 54.4508 | 1.67572 | 3 | 1 | 24 | 33.12 |
O=S1(=O)CC2CC3C(N2)C(C#C)C13 | C#CC1C2NC3CC2C1S(=O)(=O)C3 | false | CCC1C2CC3CC2C1C(C)(C)C3 | O=S1(=O)CC2CC3C(CC31)N2 | 197.259 | 48.7165 | -0.6069 | 3 | 1 | 24 | 46.17 |
NC1C=CCC#CC2=CSC1=C2N | Nc1c2csc1C(N)C=CCC#C2 | false | CC1CCCCCC2CCC1C2C | C1#Cc2csc(c2)CC=CC1 | 190.271 | 56.2948 | 1.6415 | 3 | 2 | 23 | 52.04 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.