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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CC1CC11CC2(CC2)CNC(=S)N1 | CC1CC12CC1(CC1)CNC(=S)N2 | false | CC1CCC2(CC2)CC2(C1)CC2C | S=C1NCC2(CC2)CC2(CC2)N1 | 196.319 | 56.5324 | 1.413 | 1 | 2 | 29 | 24.06 |
NC=C1C2OC22CCCC2S1(=O)=O | NC=C1C2OC23CCCC3S1(=O)=O | false | CCC1C2CC23CCCC3C1(C)C | C=C1C2OC23CCCC3S1(=O)=O | 201.247 | 46.4332 | -0.095 | 4 | 1 | 24 | 72.69 |
CC1CC2=NC(=N)SN2C(=C1)C#N | CC1C=C(C#N)n2sc(=N)nc2C1 | false | CCC1CC(C)CC2CC(C)CC12 | N=c1nc2n(s1)C=CCC2 | 192.247 | 48.7127 | 0.98075 | 5 | 1 | 21 | 65.46 |
CC(C)=CC1CC11CNNC(=S)N1 | CC(C)=CC1CC12CNNC(=S)N2 | false | CC(C)CC1CC12CCCC(C)C2 | S=C1NNCC2(CC2)N1 | 197.307 | 57.1411 | 0.6936 | 2 | 3 | 28 | 36.09 |
CC1=C2C=C(CCC=CCC2O)S1 | Cc1sc2cc1C(O)CC=CCC2 | false | CC1CCCCCC2CC(C)C1C2 | C1=CCCc2cc(cs2)CC1 | 194.299 | 56.0938 | 2.98242 | 2 | 1 | 27 | 20.23 |
CC1CN(NC11CC1(C)C)C(N)=S | CC1CN(C(N)=S)NC12CC2(C)C | false | CC(C)C1CC(C)C2(C1)CC2(C)C | C1CC2(CC2)NN1 | 199.323 | 56.9201 | 0.855 | 2 | 2 | 30 | 41.29 |
CN1CC2C3OC4=CSN=C4C1C23 | CN1CC2C3Oc4csnc4C1C23 | false | CC1CC2C3CC4CCCC4C1C23 | c1snc2c1OC1C3CNC2C31 | 194.259 | 48.881 | 1.1366 | 4 | 0 | 23 | 25.36 |
CC1C=CN(O)C(=S)N(C)N2CC12 | CC1C=CN(O)C(=S)N(C)N2CC12 | true | CC1CCC(C)C2CC2C(C)C1C | S=C1NC=CCC2CN2N1 | 199.279 | 52.7845 | 0.6569 | 3 | 1 | 26 | 29.72 |
CC1=NC(C=CCC=CC#N)=NS1 | Cc1nc(C=CCC=CC#N)ns1 | false | CCCCCCCC1CCC(C)C1 | c1ncsn1 | 191.259 | 53.05 | 2.3296 | 4 | 0 | 22 | 49.57 |
OC1C2CC2C(=C)NS(=O)(=O)C1=O | C=C1NS(=O)(=O)C(=O)C(O)C2CC12 | false | CC1CC(C)(C)C(C)C(C)C2CC12 | C=C1NS(=O)(=O)C(=O)CC2CC12 | 203.219 | 43.8063 | -1.0433 | 4 | 2 | 22 | 83.47 |
CC1CC11CCN(O)C(=S)NC=C1 | CC1CC12C=CNC(=S)N(O)CC2 | false | CC1CCCC2(CCC1C)CC2C | S=C1NC=CC2(CCN1)CC2 | 198.291 | 54.1972 | 1.4957 | 2 | 2 | 27 | 35.5 |
NC=C1CC(=C)C(NS1(=O)=O)C=C | C=CC1NS(=O)(=O)C(=CN)CC1=C | false | CCC1CC(C)(C)C(CC)CC1C | C=C1CNS(=O)(=O)C(=C)C1 | 200.263 | 52.0679 | 0.2204 | 3 | 2 | 25 | 72.19 |
CC=C1CNC(=S)N1C(=O)C1CN1 | CC=C1CNC(=S)N1C(=O)C1CN1 | true | CCC1CCC(C)C1C(C)C1CC1 | C=C1CNC(=S)N1C(=O)C1CN1 | 197.263 | 52.9944 | -0.4213 | 3 | 2 | 24 | 54.28 |
CC1=C(N2CS(=O)(=O)C2)C(=O)SN1 | Cc1[nH]sc(=O)c1N1CS(=O)(=O)C1 | false | CC1CCC(C)C1C1CC(C)(C)C1 | O=c1s[nH]cc1N1CS(=O)(=O)C1 | 220.275 | 50.8095 | -0.10538 | 5 | 1 | 21 | 70.24 |
CN1C=CC(=C1O)C1=C(N)N=CS1 | Cn1ccc(-c2scnc2N)c1O | false | CC1CCC(C2CCCC2C)C1C | c1cc(-c2cncs2)c[nH]1 | 195.247 | 52.5982 | 1.4364 | 5 | 2 | 22 | 64.07 |
CNCS(=O)(=O)N1CC1C(O)C#N | CNCS(=O)(=O)N1CC1C(O)C#N | true | CCCC(C)(C)C1CC1C(C)CC | C1CN1 | 205.239 | 44.9603 | -1.93822 | 5 | 2 | 24 | 93.2 |
NCC12OC3CC3C1C1=CSC=C21 | NCC12OC3CC3C1c1cscc12 | false | CCC12CC3CC3C1C1CCCC12 | c1scc2c1C1OC3CC3C21 | 193.271 | 50.7724 | 1.418 | 3 | 1 | 24 | 35.25 |
ON=C1NC2=C(S1)C=C(CC#N)S2 | N#CCc1cc2sc(=NO)[nH]c2s1 | false | CCCC1CC2CC(CC)CC2C1 | N=c1[nH]c2sccc2s1 | 211.271 | 50.7192 | 1.64688 | 5 | 2 | 18 | 72.17 |
NC1(CC1)C1C=CC2NS(=O)(=O)C12 | NC1(C2C=CC3NS(=O)(=O)C32)CC1 | false | CC1(C)CC2CCC(C3(C)CC3)C21 | O=S1(=O)NC2C=CC(C3CC3)C21 | 200.263 | 48.4139 | -0.6661 | 3 | 2 | 25 | 72.19 |
CCC(NC)(C(=O)CO)S(N)(=O)=O | CCC(NC)(C(=O)CO)S(N)(=O)=O | true | CCC(C)C(CC)(CC)C(C)(C)C | 210.255 | 47.2817 | -1.838 | 5 | 3 | 27 | 109.49 | |
C=CCC(=O)C#CS(=O)(=O)NC=C | C=CCC(=O)C#CS(=O)(=O)NC=C | true | CCCC(C)CCC(C)(C)CCC | 199.231 | 49.8495 | 0.1554 | 3 | 1 | 22 | 63.24 | |
CC(OC=O)C1=C(NC=N)C=NS1 | CC(OC=O)c1sncc1NC=N | false | CCCC(C)C1CCCC1CCC | c1cnsc1 | 199.235 | 50.0844 | 1.39607 | 5 | 2 | 22 | 75.07 |
CC=C1C(=O)COC=C1S(C)(=O)=O | CC=C1C(=O)COC=C1S(C)(=O)=O | true | CCC1C(C)CCCC1C(C)(C)C | C=C1C=COCC1=O | 202.231 | 47.6428 | 0.418 | 4 | 0 | 23 | 60.44 |
CC1OC=CN(N)C(=S)NN=C1C | CC1=NNC(=S)N(N)C=COC1C | false | CC1CCCC(C)C(C)CCC1C | S=C1NC=COCC=NN1 | 200.267 | 54.5561 | 0.3024 | 4 | 2 | 25 | 62.88 |
CC1=C2OC3(C)CC(C3)N2C(=O)S1 | Cc1sc(=O)n2c1OC1(C)CC2C1 | false | CC1CC(C)C2C3CC(C)(C3)CC12 | O=c1scc2n1C1CC(C1)O2 | 197.259 | 50.62 | 1.70422 | 4 | 0 | 24 | 31.23 |
CC1OC1C(N)=CC1=NOC=C1Cl | CC1OC1C(N)=Cc1nocc1Cl | false | CC1CCCC1CC(C)C1CC1C | C(=CC1CO1)c1ccon1 | 200.625 | 48.0124 | 1.4149 | 4 | 1 | 22 | 64.58 |
CN(C1=NC=NS1)C1(CC#N)CC1 | CN(c1ncns1)C1(CC#N)CC1 | false | CCCC1(C(C)C2CCCC2)CC1 | c1nsc(NC2CC2)n1 | 194.263 | 50.507 | 1.42058 | 5 | 0 | 23 | 52.81 |
NC1C(C=C)C2=C(OC(=O)S2)C1=C | C=CC1c2sc(=O)oc2C(=C)C1N | false | CCC1C(C)C(C)C2CC(C)CC12 | C=C1CCc2sc(=O)oc21 | 195.243 | 52.8024 | 1.325 | 4 | 1 | 22 | 56.23 |
NS(=O)(=O)N1C(=O)CNC(=O)C1=C | C=C1C(=O)NCC(=O)N1S(N)(=O)=O | false | CC1CCC(C)C(C(C)(C)C)C1C | C=C1NC(=O)CNC1=O | 205.195 | 42.1029 | -2.338 | 4 | 2 | 20 | 109.57 |
CN1C2C=C(C=C)S(=O)(=O)C12C#C | C#CC12C(C=C(C=C)S1(=O)=O)N2C | false | CCC1CC2C(C)C2(CC)C1(C)C | O=S1(=O)C=CC2NC21 | 195.243 | 50.3148 | 0.1282 | 3 | 0 | 22 | 37.15 |
CC1(C)OCC(=O)C1C1=NN=CS1 | CC1(C)OCC(=O)C1c1nncs1 | false | CC1CCC(C)(C)C1C1CCCC1 | O=C1COCC1c1nncs1 | 198.247 | 47.688 | 0.9996 | 5 | 0 | 23 | 52.08 |
CC1=C2C(C(N)C2(O)CN)=C(N)S1 | Cc1sc(N)c2c1C(O)(CN)C2N | false | CCC1(C)C(C)C2C(C)CC(C)C21 | c1scc2c1CC2 | 199.279 | 53.348 | -0.20158 | 5 | 4 | 26 | 98.29 |
ClC1=CC(=O)N2C=COC2=C1C#N | N#Cc1c(Cl)cc(=O)n2ccoc12 | false | CCC1C(C)CC(C)C2CCCC12 | O=c1cccc2occn12 | 194.577 | 45.658 | 1.41758 | 4 | 0 | 16 | 58.41 |
CCC1=CNC=C(C=C)S(=O)(=O)N1 | C=CC1=CNC=C(CC)NS1(=O)=O | false | CCC1CCCC(CC)C(C)(C)C1 | O=S1(=O)C=CNC=CN1 | 200.263 | 51.8452 | 0.7878 | 3 | 2 | 25 | 58.2 |
CC=C(C(C)C)C1COS(=O)(=O)O1 | CC=C(C(C)C)C1COS(=O)(=O)O1 | true | CCC(C(C)C)C1CCC(C)(C)C1 | O=S1(=O)OCCO1 | 206.263 | 48.3398 | 1.2489 | 4 | 0 | 27 | 52.6 |
ClC1=C(OCCC(=C)C=C)OC=C1 | C=CC(=C)CCOc1occc1Cl | false | CCC(C)CCCC1CCCC1C | c1ccoc1 | 198.649 | 53.167 | 3.4441 | 2 | 0 | 24 | 22.37 |
COC(=O)C1NC1C1=NC=C(N)S1 | COC(=O)C1NC1c1ncc(N)s1 | false | CCC(C)C1CC1C1CCC(C)C1 | c1csc(C2CN2)n1 | 199.235 | 48.2071 | -0.0888 | 6 | 2 | 22 | 87.15 |
CC1(CO1)C(=C)C=NNC(=S)NO | C=C(C=NNC(=S)NO)C1(C)CO1 | false | CCC(C)CCCC(C)C1(C)CC1 | C1CO1 | 201.251 | 52.6449 | 0.1706 | 4 | 3 | 24 | 69.18 |
NC1=NSC2=C1C1C3CC1C(C3)N2 | Nc1nsc2c1C1C3CC(N2)C1C3 | false | CC1CCC2CC3CC4CC3C4C12 | c1nsc2c1C1C3CC(N2)C1C3 | 193.275 | 52.8921 | 1.6428 | 4 | 2 | 24 | 50.94 |
ON1SC(=O)C2=C1CNCCCN2 | O=c1sn(O)c2c1NCCCNC2 | false | CC1CC(C)C2CCCCCCC12 | O=c1s[nH]c2c1NCCCNC2 | 201.251 | 50.5769 | 0.0523 | 6 | 3 | 24 | 66.29 |
CC1(CCCC1N)S(=O)(=O)OC=C | C=COS(=O)(=O)C1(C)CCCC1N | false | CCCC(C)(C)C1(C)CCCC1C | C1CCCC1 | 205.279 | 50.4332 | 0.7462 | 4 | 1 | 28 | 69.39 |
OCC(=O)C1CN(C1)C1=CN=NS1 | O=C(CO)C1CN(c2cnns2)C1 | false | CCC(C)C1CC(C2CCCC2)C1 | c1nnsc1N1CCC1 | 199.235 | 47.7048 | -0.4643 | 6 | 1 | 22 | 66.32 |
NC(=S)NC1CC1C=NOCC=O | NC(=S)NC1CC1C=NOCC=O | true | CCCCCCC1CC1CC(C)C | C1CC1 | 201.251 | 52.3241 | -0.5906 | 4 | 2 | 24 | 76.71 |
CC1C=CC2CN1CC=CS2(=O)=O | CC1C=CC2CN1CC=CS2(=O)=O | true | CC1CCC2CC1CCCC2(C)C | O=S1(=O)C=CCN2CC=CC1C2 | 199.275 | 52.0228 | 0.5574 | 3 | 0 | 26 | 37.38 |
CCC12CCC=C1N(CC2)C(N)=S | CCC12CCC=C1N(C(N)=S)CC2 | false | CCC12CCCC1C(C(C)C)CC2 | C1=C2NCCC2CC1 | 196.319 | 58.1494 | 2.0098 | 1 | 1 | 29 | 29.26 |
CS(=O)(=O)NN=C1C2OC2CN1O | CS(=O)(=O)NN=C1C2OC2CN1O | true | CC1CC2CC2C1CCC(C)(C)C | N=C1NCC2OC12 | 207.211 | 42.568 | -1.6787 | 5 | 2 | 22 | 94.53 |
CN1NCCCOC(C)(C)S1(=O)=O | CN1NCCCOC(C)(C)S1(=O)=O | true | CC1CCCCCC(C)(C)C1(C)C | O=S1(=O)COCCCNN1 | 208.283 | 49.3335 | -0.091 | 4 | 1 | 29 | 58.64 |
ON=CC1=CCOC2CC1S2(=O)=O | O=S1(=O)C2CC1C(C=NO)=CCO2 | false | CCCC1CCCC2CC1C2(C)C | O=S1(=O)C2C=CCOC1C2 | 203.219 | 45.4263 | -0.0838 | 5 | 1 | 22 | 75.96 |
C1CC2C1N=C1N2SC2=C1CCC2 | C1CC2=C(C1)C1=NC3CCC3N1S2 | false | C1CC2CC3C4CCC4CC3C2C1 | C1CC2=C(C1)C1=NC3CCC3N1S2 | 192.287 | 54.552 | 2.3313 | 3 | 0 | 25 | 15.6 |
OC(C=O)C1CS(=O)(=O)C=C1C=O | O=CC1=CS(=O)(=O)CC1C(O)C=O | false | CCC(C)C1CC(C)(C)CC1CC | O=S1(=O)C=CCC1 | 204.203 | 43.4946 | -1.3264 | 5 | 1 | 21 | 88.51 |
CC1=C2C=CCC2=C2SC(N)=NN12 | Cc1c2c(c3sc(N)nn13)CC=C2 | false | CC1CC2C(C)C3CCCC3C2C1 | C1=Cc2cn3ncsc3c2C1 | 191.259 | 54.9564 | 1.85572 | 4 | 1 | 22 | 43.32 |
C=CC(=O)C(=O)C(=C)C1=CSN=C1 | C=CC(=O)C(=O)C(=C)c1cnsc1 | false | CCC(C)C(C)C(C)C1CCCC1 | c1cnsc1 | 193.227 | 51.359 | 1.4805 | 4 | 0 | 20 | 47.03 |
NCC1=COCC1CC1=CSN=C1 | NCC1=COCC1Cc1cnsc1 | false | CCC1CCCC1CC1CCCC1 | C1=CC(Cc2cnsc2)CO1 | 196.275 | 52.3974 | 1.1746 | 4 | 1 | 25 | 48.14 |
CC(C(=C)CCN)C1=NC(=N)SN1 | C=C(CCN)C(C)c1nc(=N)s[nH]1 | false | CCCC(C)C(C)C1CCC(C)C1 | N=c1nc[nH]s1 | 198.295 | 53.5458 | 0.95917 | 4 | 3 | 27 | 78.55 |
NNC(=S)NC(C=C)=NOCC=C | C=CCON=C(C=C)NC(=S)NN | false | CCCCCC(CC)CC(C)CC | 200.267 | 56.8378 | 0.0263 | 4 | 3 | 25 | 71.67 | |
COCOCC1C(O)C1NC(N)=S | COCOCC1C(O)C1NC(N)=S | true | CCCCCC1C(C)C1CC(C)C | C1CC1 | 206.267 | 51.0339 | -1.2006 | 4 | 3 | 27 | 76.74 |
CCOS(=O)(=O)CC(C)C(C)C#N | CCOS(=O)(=O)CC(C)C(C)C#N | true | CCCC(C)(C)CC(C)C(C)CC | 205.279 | 49.3538 | 1.14848 | 4 | 0 | 28 | 67.16 | |
N=C1NC=C2C3=CSC(=O)N3C=C12 | N=C1NC=c2c1cn1c(=O)scc21 | false | CC1CCC2C1CC1C(C)CCC12 | N=C1NC=c2c1cn1c(=O)scc21 | 191.215 | 51.1914 | -0.25353 | 4 | 2 | 18 | 57.36 |
NC1=NC2=C(S1)N1CC3COC2C13 | Nc1nc2c(s1)N1CC3COC2C31 | false | CC1CC2C(C1)C1CC3CCC2C31 | c1nc2c(s1)N1CC3COC2C31 | 195.247 | 49.8434 | 0.615 | 5 | 1 | 22 | 51.38 |
CN(CC1=CSC2=C1NN=N2)C=O | CN(C=O)Cc1csc2nn[nH]c12 | false | CCC(C)CC1CCC2CCCC21 | c1cc2[nH]nnc2s1 | 196.235 | 49.2967 | 0.6076 | 4 | 1 | 21 | 61.88 |
CC1=C(O)N(N2CC(N)C2)C(=N)S1 | Cc1sc(=N)n(N2CC(N)C2)c1O | false | CC1CC(C2C(C)CC(C)C2C)C1 | N=c1sccn1N1CCC1 | 200.267 | 50.4919 | -0.67801 | 6 | 3 | 25 | 78.27 |
OCC1(CC1)OC1CCCS1(=O)=O | O=S1(=O)CCCC1OC1(CO)CC1 | false | CCC1(CC2CCCC2(C)C)CC1 | O=S1(=O)CCCC1OC1CC1 | 206.263 | 46.9446 | 0.0626 | 4 | 1 | 27 | 63.6 |
CN1C2C3NC(=S)NC2CC13C#C | C#CC12CC3NC(=S)NC1C3N2C | false | CCC12CC3CC(C)CC1C3C2C | S=C1NC2CC3NC2C3N1 | 193.275 | 54.1774 | -0.709 | 2 | 2 | 24 | 27.3 |
NCCCC(=C)C(O)C1=NSN=N1 | C=C(CCCN)C(O)c1nnsn1 | false | CCCCC(C)C(C)C1CCCC1 | c1nnsn1 | 200.267 | 50.0922 | 0.2616 | 6 | 2 | 25 | 84.92 |
CC1=CC(Cl)=C2OC=CCN=C2O1 | CC1=CC(Cl)=C2OC=CCN=C2O1 | true | CC1CC(C)C2CCCCCC2C1 | C1=COC2=NCC=COC2=C1 | 197.621 | 50.248 | 2.3132 | 3 | 0 | 21 | 30.82 |
CC=NN1C=C(O)C2=C1OC=C2Cl | CC=Nn1cc(O)c2c(Cl)coc21 | false | CCCC1CC(C)C2C(C)CCC12 | c1cc2ccoc2[nH]1 | 198.609 | 50.4428 | 2.4471 | 4 | 1 | 20 | 50.66 |
CCN(C)C(=O)C1=CC(C)=C(N)S1 | CCN(C)C(=O)c1cc(C)c(N)s1 | false | CCC(C)C(C)C1CC(C)C(C)C1 | c1ccsc1 | 198.291 | 56.1029 | 1.73062 | 3 | 1 | 27 | 46.33 |
C=CCN1CCN(C(=O)C=C)C1=S | C=CCN1CCN(C(=O)C=C)C1=S | true | CCCC1CCC(C(C)CC)C1C | S=C1NCCN1 | 196.275 | 56.278 | 0.7875 | 2 | 0 | 25 | 23.55 |
OC1CC11CS(=O)(=O)C2OC2C1O | O=S1(=O)CC2(CC2O)C(O)C2OC21 | false | CC1CC12CC(C)(C)C1CC1C2C | O=S1(=O)CC2(CC2)CC2OC21 | 206.219 | 41.5114 | -1.7484 | 5 | 2 | 23 | 87.13 |
CC1N(C(=O)C1(C)CN)S(C)(=O)=O | CC1N(S(C)(=O)=O)C(=O)C1(C)CN | false | CCC1(C)C(C)C(C(C)(C)C)C1C | O=C1CCN1 | 206.267 | 48.3132 | -0.8583 | 4 | 1 | 27 | 80.47 |
CC12CC1(NNS(=O)(=O)C2O)C=C | C=CC12CC1(C)C(O)S(=O)(=O)NN2 | false | CCC12CCC(C)(C)C(C)C1(C)C2 | O=S1(=O)CC2CC2NN1 | 204.251 | 46.85 | -0.9228 | 4 | 3 | 25 | 78.43 |
CC(=C)C1=CC(=N)C=C(Cl)C(=O)N1 | C=C(C)c1cc(=N)cc(Cl)c(=O)[nH]1 | false | CC1CC(C)C(C)CC(C(C)C)C1 | N=c1cc[nH]c(=O)cc1 | 196.637 | 52.6354 | 1.54087 | 2 | 2 | 22 | 56.71 |
COC1C2=C(CC=C1C#N)N=NS2 | COC1C(C#N)=CCc2nnsc21 | false | CCC1CCC2CCCC2C1CC | C1=CCc2snnc2C1 | 193.231 | 47.059 | 1.23168 | 5 | 0 | 20 | 58.8 |
NC1CC1CON1SC(=O)C(Cl)=C1 | NC1CC1COn1cc(Cl)c(=O)s1 | false | CC1CC(CCC2CC2C)CC1C | O=c1ccn(OCC2CC2)s1 | 220.681 | 51.1184 | 0.339 | 5 | 1 | 22 | 57.25 |
CC=C(C)C1NC1CC1=NC=NS1 | CC=C(C)C1NC1Cc1ncns1 | false | CCC(C)C1CC1CC1CCCC1 | c1nsc(CC2CN2)n1 | 195.291 | 53.7557 | 1.3872 | 4 | 1 | 26 | 47.72 |
CC(C#C)S(=O)(=O)C(C)C(O)C#N | C#CC(C)S(=O)(=O)C(C)C(O)C#N | false | CCC(C)C(C)C(C)(C)C(C)CC | 201.247 | 48.2966 | -0.30412 | 4 | 1 | 24 | 78.16 | |
O=C1NC2=C(S1)C1CCC2NC1=O | O=C1NC2CCC1c1sc(=O)[nH]c12 | false | CC1CC2C3CCC(C(C)C3)C2C1 | O=C1NC2CCC1c1sc(=O)[nH]c12 | 196.231 | 47.7984 | 0.4847 | 3 | 2 | 21 | 61.96 |
CC1(O)C2CC1C(=O)NS(=O)(=O)C2 | CC1(O)C2CC1C(=O)NS(=O)(=O)C2 | true | CC1CC(C)(C)CC2CC1C2(C)C | O=C1NS(=O)(=O)CC2CC1C2 | 205.235 | 44.1503 | -1.1669 | 4 | 2 | 24 | 83.47 |
CC1=C(Cl)C=C2OC3(CC3)C=NN12 | Cc1c(Cl)cc2n1N=CC1(CC1)O2 | false | CC1CC2CC3(CCC2C1C)CC3 | C1=Nn2cccc2OC12CC2 | 196.637 | 50.662 | 2.20882 | 3 | 0 | 22 | 26.52 |
O=C1CC=C(CNC(=S)N2CC2)O1 | O=C1CC=C(CNC(=S)N2CC2)O1 | true | CC1CCC(CCC(C)C2CC2)C1 | O=C1CC=C(CNC(=S)N2CC2)O1 | 198.247 | 50.9657 | 0.0073 | 3 | 1 | 23 | 41.34 |
CC(=C)CCCC(=O)C1=NSC=C1 | C=C(C)CCCC(=O)c1ccsn1 | false | CC(C)CCCC(C)C1CCCC1 | c1cnsc1 | 195.287 | 55.1095 | 3.0722 | 3 | 0 | 26 | 29.96 |
CC1CC(NN1C=N)C1=CC=CS1 | CC1CC(c2cccs2)NN1C=N | false | CCC1CC(C2CCCC2)CC1C | c1csc(C2CCNN2)c1 | 195.291 | 54.8974 | 1.99507 | 3 | 2 | 26 | 39.12 |
CC(C)C1COC(C)(O1)S(O)(=O)=O | CC(C)C1COC(C)(S(=O)(=O)O)O1 | false | CC(C)C1CCC(C)(C(C)(C)C)C1 | C1COCO1 | 210.251 | 45.6166 | 0.6193 | 4 | 1 | 27 | 72.83 |
O=C1CON=C(C1)N=C1SNC=C1 | O=C1CON=C(N=c2cc[nH]s2)C1 | false | CC1CCCC(CC2CCCC2)C1 | O=C1CON=C(N=c2cc[nH]s2)C1 | 197.219 | 47.2437 | 0.2798 | 5 | 1 | 20 | 66.81 |
NC1=CC(Cl)=C2OC(=O)C(O)C2=C1 | Nc1cc(Cl)c2c(c1)C(O)C(=O)O2 | false | CC1CC(C)C2CC(C)C(C)C2C1 | O=C1Cc2ccccc2O1 | 199.593 | 46.4592 | 0.8746 | 4 | 2 | 19 | 72.55 |
CC(N)CC1CN2C(=N)SC=C2N1 | CC(N)CC1Cn2c(csc2=N)N1 | false | CC(C)CC1CC2CCC(C)C2C1 | N=c1scc2n1CCN2 | 198.295 | 53.8408 | 0.56047 | 5 | 3 | 27 | 66.83 |
CC1(C)C=CCC1CC1=NC=CS1 | CC1(C)C=CCC1Cc1nccs1 | false | CC1(C)CCCC1CC1CCCC1 | C1=CCC(Cc2nccs2)C1 | 193.315 | 56.846 | 3.2879 | 2 | 0 | 28 | 12.89 |
O=S1(=O)CN2C(C#N)C2C2CC2N1 | N#CC1C2C3CC3NS(=O)(=O)CN12 | false | CCC1C2CC(C)(C)CC3CC3C12 | O=S1(=O)CN2CC2C2CC2N1 | 199.235 | 43.8455 | -1.15822 | 4 | 1 | 22 | 72.97 |
C#CC1CN1C1=NSC(=N1)N1CC1 | C#CC1CN1c1nsc(N2CC2)n1 | false | CCC1CC1C1CCC(C2CC2)C1 | C1CN1c1nsc(N2CC2)n1 | 192.247 | 52.089 | 0.1799 | 5 | 0 | 21 | 31.8 |
CC1NN=C2SN3OC(O)=CC3=C12 | CC1NN=C2SN3OC(O)=CC3=C21 | false | CC1CC2CC3CCC(C)C3C2C1 | C1=CC2=C3CNN=C3SN2O1 | 197.219 | 48.2855 | 0.8541 | 6 | 2 | 20 | 57.09 |
CC(N)C1=COC(=N)N1S(C)(=O)=O | CC(N)c1coc(=N)n1S(C)(=O)=O | false | CC(C)C1CCC(C)C1C(C)(C)C | N=c1[nH]cco1 | 205.239 | 45.3969 | -0.61203 | 6 | 2 | 24 | 102.08 |
O=C1CC2C(CCN1)C1=CSC=C21 | O=C1CC2c3cscc3C2CCN1 | false | CC1CCCC2C3CCCC3C2C1 | O=C1CC2c3cscc3C2CCN1 | 193.271 | 52.0447 | 1.8389 | 2 | 1 | 24 | 29.1 |
CC1=CC=C(OCC(=O)CC#C)S1 | C#CCC(=O)COc1ccc(C)s1 | false | CCCC(C)CCC1CCC(C)C1 | c1ccsc1 | 194.255 | 53.008 | 2.02772 | 3 | 0 | 23 | 26.3 |
C=C1CCC23NC(=S)NC2C(=O)C13 | C=C1CCC23NC(=S)NC2C(=O)C13 | true | CC1CC2C(C)C3C(C)CCC23C1 | C=C1CCC23NC(=S)NC2C(=O)C13 | 194.259 | 52.2594 | 0.1204 | 2 | 2 | 23 | 41.13 |
ClC1=COC(C#N)=C1C1CN1N=C | C=NN1CC1c1c(Cl)coc1C#N | false | CCC1CC1C1C(C)CCC1CC | c1cc(C2CN2)co1 | 195.609 | 47.429 | 1.77698 | 4 | 0 | 19 | 52.3 |
CC1(N)C2=CSC=C2C1(O)C1CC1 | CC1(N)c2cscc2C1(O)C1CC1 | false | CC1(C)C2CCCC2C1(C)C1CC1 | c1scc2c1CC2C1CC1 | 195.287 | 52.4792 | 1.5332 | 3 | 2 | 26 | 46.25 |
CC12NS(=O)(=O)C1NCC=CC2O | CC12NS(=O)(=O)C1NCC=CC2O | true | CC1CCCCC2C(C)(C)CC12C | O=S1(=O)NC2CC=CCNC21 | 204.251 | 47.398 | -1.4755 | 4 | 3 | 25 | 78.43 |
CN1CCN(C=CC#CC#C)C1=S | C#CC#CC=CN1CCN(C)C1=S | false | CCCCCCC1CCC(C)C1C | S=C1NCCN1 | 190.271 | 57.683 | 0.669 | 1 | 0 | 23 | 6.48 |
OC(CC1=NSC=C1)C1CN=CN1 | OC(Cc1ccsn1)C1CN=CN1 | false | CC(CC1CCCC1)C1CCCC1 | C1=NCC(CCc2ccsn2)N1 | 197.263 | 52.1075 | 0.0466 | 5 | 2 | 24 | 57.51 |
NC1C(C1C1=NC=CS1)C1CCC1 | NC1C(c2nccs2)C1C1CCC1 | false | CC1C(C2CCCC2)C1C1CCC1 | c1csc(C2CC2C2CCC2)n1 | 194.303 | 53.6614 | 1.9839 | 3 | 1 | 27 | 38.91 |
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