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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
COCC1=CSC(=N1)C1=NON=C1 | COCc1csc(-c2cnon2)n1 | false | CCCC1CCC(C2CCCC2)C1 | c1csc(-c2cnon2)n1 | 197.219 | 46.119 | 1.3395 | 6 | 0 | 20 | 61.04 |
OC1=CN(NC2CC2C=C)C(=N)S1 | C=CC1CC1Nn1cc(O)sc1=N | false | CCC1CC1CC1CC(C)CC1C | N=c1sccn1NC1CC1 | 197.263 | 51.2812 | 0.85267 | 5 | 3 | 24 | 61.04 |
CC(N1C(C)CS1(=O)=O)C1(C)CC1 | CC1CS(=O)(=O)N1C(C)C1(C)CC1 | false | CC1CC(C)(C)C1C(C)C1(C)CC1 | O=S1(=O)CCN1CC1CC1 | 203.307 | 51.8908 | 1.2089 | 2 | 0 | 30 | 37.38 |
CC1C(C)C23CS(=O)(=O)C(=C2)C1N3 | CC1C2NC3(C=C2S(=O)(=O)C3)C1C | false | CC1C2CC3(CC2C(C)(C)C3)C1C | O=S1(=O)CC23C=C1C(CC2)N3 | 199.275 | 49.8525 | 0.2951 | 3 | 1 | 26 | 46.17 |
CC1=NSC(C(N)=N)=C1C=CC#N | Cc1nsc(C(=N)N)c1C=CC#N | false | CCCCC1C(C)CCC1C(C)C | c1cnsc1 | 192.247 | 52.5141 | 1.27237 | 4 | 2 | 21 | 86.55 |
NCC=CCC(O)C1=NSC(O)=C1 | NCC=CCC(O)c1cc(O)sn1 | false | CCCCCC(C)C1CCC(C)C1 | c1cnsc1 | 200.263 | 51.55 | 0.7871 | 5 | 3 | 25 | 79.37 |
CC#CC1(CC(=O)NS1(=O)=O)C#C | C#CC1(C#CC)CC(=O)NS1(=O)=O | false | CCCC1(CC)CC(C)CC1(C)C | O=C1CCS(=O)(=O)N1 | 197.215 | 46.6935 | -0.7686 | 3 | 1 | 20 | 63.24 |
CC(CC=CC1=NC=CS1)C1CO1 | CC(CC=Cc1nccs1)C1CO1 | false | CC(CCCC1CCCC1)C1CC1 | C(=Cc1nccs1)CCC1CO1 | 195.287 | 54.669 | 2.5813 | 3 | 0 | 26 | 25.42 |
CNNC(=O)S(=O)(=O)C1CC1(C)O | CNNC(=O)S(=O)(=O)C1CC1(C)O | true | CCCC(C)C(C)(C)C1CC1(C)C | C1CC1 | 208.239 | 45.54 | -1.2315 | 5 | 3 | 25 | 95.5 |
CC1CC(N)C1ONC1=NSN=C1 | CC1CC(N)C1ONc1cnsn1 | false | CC1CC(C)C1CCC1CCCC1 | c1nsnc1NOC1CCC1 | 200.267 | 50.1611 | 0.6173 | 6 | 2 | 25 | 73.06 |
NC1=C(C#N)S(=O)(=O)C2OC2C=C1 | N#CC1=C(N)C=CC2OC2S1(=O)=O | false | CCC1C(C)CCC2CC2C1(C)C | O=S1(=O)C=CC=CC2OC21 | 198.203 | 43.5472 | -0.61022 | 5 | 1 | 19 | 96.48 |
NC1=NSC2=C1C1CC(N1)C1NC21 | Nc1nsc2c1C1CC(N1)C1NC21 | false | CC1CCC2C3CC3C3CC(C3)C12 | c1nsc2c1C1CC(N1)C1NC21 | 194.263 | 50.4728 | 0.1548 | 5 | 3 | 23 | 72.88 |
CC12CC1OC1CC2OS(=O)(=O)C1 | CC12CC1OC1CC2OS(=O)(=O)C1 | true | CC1(C)CC2CC(C1)C1(C)CC1C2 | O=S1(=O)CC2CC(O1)C1CC1O2 | 204.247 | 44.6618 | 0.2825 | 4 | 0 | 25 | 52.6 |
NC(=S)N(C=C)N1CC1C#CC=O | C=CN(C(N)=S)N1CC1C#CC=O | false | CCCCC1CC1C(CC)C(C)C | C1CN1 | 195.247 | 53.1554 | -0.523 | 3 | 1 | 22 | 49.34 |
COCS(=O)(=O)COC(C=O)C#C | C#CC(C=O)OCS(=O)(=O)COC | false | CCCC(C)(C)CCC(CC)CC | 206.219 | 45.4328 | -0.8201 | 5 | 0 | 23 | 69.67 | |
CCNCC1OC=CC2=CSN=C12 | CCNCC1OC=Cc2csnc21 | false | CCCCC1CCCC2CCCC12 | C1=Cc2csnc2CO1 | 196.275 | 53.5177 | 1.7946 | 4 | 1 | 25 | 34.15 |
CN(OC1=C(C)SC=C1)C(=N)C#N | Cc1sccc1ON(C)C(=N)C#N | false | CCC(C)C(C)CC1CCCC1C | c1ccsc1 | 195.247 | 50.7867 | 1.78297 | 4 | 1 | 22 | 60.11 |
CC1(CC#N)CC(O1)C1=NSC=N1 | CC1(CC#N)CC(c2ncsn2)O1 | false | CCCC1(C)CC(C2CCCC2)C1 | c1nc(C2CCO2)ns1 | 195.247 | 46.987 | 1.67188 | 5 | 0 | 22 | 58.8 |
NNS(=O)(=O)CCC(CO)C1CN1 | NNS(=O)(=O)CCC(CO)C1CN1 | true | CCC(CCC(C)(C)CC)C1CC1 | C1CN1 | 209.271 | 48.0934 | -2.2501 | 5 | 4 | 28 | 114.36 |
OC1=C2C(CC(=C)C(=O)C2=C)=CS1 | C=C1Cc2csc(O)c2C(=C)C1=O | false | CC1CC2CCC(C)C2C(C)C1C | C=C1Cc2cscc2C(=C)C1=O | 192.239 | 52.8688 | 2.1483 | 3 | 1 | 21 | 37.3 |
CCC1=C(CCC#C)SC=C1OC | C#CCCc1scc(OC)c1CC | false | CCCCC1CCC(CC)C1CC | c1ccsc1 | 194.299 | 57.403 | 2.8849 | 2 | 0 | 27 | 9.23 |
CC(=C)C12C3CC3CN1CS2(=O)=O | C=C(C)C12C3CC3CN1CS2(=O)=O | false | CC(C)C12C(CC3CC31)CC2(C)C | O=S1(=O)CN2CC3CC3C21 | 199.275 | 49.6348 | 0.5964 | 3 | 0 | 26 | 37.38 |
O=C1SN=C2C3CC4(CC4)CC3N12 | O=c1snc2n1C1CC3(CC3)CC21 | false | CC1CCC2C3CC4(CC4)CC3C12 | O=c1snc2n1C1CC3(CC3)CC21 | 194.259 | 49.053 | 1.5171 | 4 | 0 | 23 | 34.89 |
CC1OC=C(C)C1N1C=NSC1=O | CC1=COC(C)C1n1cnsc1=O | false | CC1CCCC1C1C(C)CCC1C | O=c1sncn1C1C=COC1 | 198.247 | 49.715 | 1.1684 | 5 | 0 | 23 | 44.12 |
O=C1NC2C1NC1=C2SN=C1C#N | N#Cc1nsc2c1NC1C(=O)NC21 | false | CCC1CCC2C1CC1C(C)CC12 | O=C1NC2c3sncc3NC12 | 192.203 | 45.1234 | -0.02022 | 5 | 2 | 17 | 77.81 |
CC1C2C(=O)NS(=O)(=O)C2=CN1C | CC1C2C(=O)NS(=O)(=O)C2=CN1C | true | CC1CC2C(C(C)CC2(C)C)C1C | O=C1NS(=O)(=O)C2=CNCC12 | 202.235 | 45.8605 | -0.7625 | 4 | 1 | 23 | 66.48 |
COC(C=O)(C(C)=C)S(=O)(=O)C=C | C=CS(=O)(=O)C(C=O)(OC)C(=C)C | false | CCC(C)(C)C(CC)(CC)C(C)C | 204.247 | 49.7348 | 0.6624 | 4 | 0 | 25 | 60.44 | |
ON1C=C2SC=C(C=C)C2=C1C=C | C=Cc1csc2cn(O)c(C=C)c12 | false | CCC1CCC2CC(C)C(CC)C12 | c1cc2c[nH]cc2s1 | 191.255 | 57.1815 | 3.2261 | 3 | 1 | 22 | 25.16 |
NC(=S)N1CC=C(CC=N1)C1CN1 | NC(=S)N1CC=C(C2CN2)CC=N1 | false | CC(C)C1CCCC(C2CC2)CC1 | C1=NNCC=C(C2CN2)C1 | 196.279 | 56.4741 | -0.1803 | 3 | 2 | 25 | 63.56 |
CN(C)C(=S)N1CCC2(CO2)C1=C | C=C1N(C(=S)N(C)C)CCC12CO2 | false | CC(C)C(C)C1CCC2(CC2)C1C | C=C1NCCC12CO2 | 198.291 | 55.431 | 0.8213 | 2 | 0 | 27 | 19.01 |
NC(=S)NC12CC(CCC1)C1OC21 | NC(=S)NC12CCCC(C1)C1OC12 | false | CC(C)CC12CCCC(C1)C1CC12 | C1CC2CC(C1)C1OC21 | 198.291 | 53.2711 | 0.5296 | 2 | 2 | 27 | 50.58 |
CC(O)(C1COC1=O)C1=CC=NS1 | CC(O)(c1ccns1)C1COC1=O | false | CC1CCC1C(C)(C)C1CCCC1 | O=C1OCC1Cc1ccns1 | 199.231 | 46.1338 | 0.5236 | 5 | 1 | 22 | 59.42 |
CC1CCC=C(CS(=O)(=O)C1)C=C | C=CC1=CCCC(C)CS(=O)(=O)C1 | false | CCC1CCCC(C)CC(C)(C)C1 | O=S1(=O)CC=CCCCC1 | 200.303 | 55.3318 | 1.9435 | 2 | 0 | 29 | 34.14 |
CNCC(C)CS(=O)(=O)NC=NN | CNCC(C)CS(=O)(=O)NC=NN | true | CCCCC(C)(C)CC(C)CCC | 208.287 | 52.6926 | -1.3367 | 5 | 3 | 29 | 96.58 | |
O=S1(=O)CN=C(C1)NC1=CC=CN1 | O=S1(=O)CN=C(Nc2ccc[nH]2)C1 | false | CC1(C)CCC(CC2CCCC2)C1 | O=S1(=O)CN=C(Nc2ccc[nH]2)C1 | 199.235 | 50.5042 | 0.211 | 4 | 2 | 22 | 74.32 |
CC(C)(C)S(=O)(=O)C(C=O)=CC=O | CC(C)(C)S(=O)(=O)C(C=O)=CC=O | true | CCCC(CC)C(C)(C)C(C)(C)C | 204.247 | 48.8838 | 0.4814 | 4 | 0 | 25 | 68.28 | |
ON=C1SN=C2CCC3CCC3N12 | ON=c1snc2n1C1CCC1CC2 | false | CCC1CCC2CCC3CCC3C12 | N=c1snc2n1C1CCC1CC2 | 197.263 | 47.5355 | 1.1318 | 5 | 1 | 24 | 50.41 |
C=CC12CNC3CS(=O)(=O)OC1C23 | C=CC12CNC3CS(=O)(=O)OC1C32 | false | CCC12CCC3CC(C)(C)CC1C32 | O=S1(=O)CC2NCC3C(O1)C23 | 201.247 | 46.5705 | -0.511 | 4 | 1 | 24 | 55.4 |
CC1=NC=C(Cl)C2=C1C(C)(CN)O2 | Cc1ncc(Cl)c2c1C(C)(CN)O2 | false | CCC1(C)CC2C(C)CCC(C)C21 | c1cc2c(cn1)CO2 | 198.653 | 51.0184 | 1.60972 | 3 | 1 | 24 | 48.14 |
CC1CC2C3=C(SC=N3)N1CC2=C | C=C1CN2c3scnc3C1CC2C | false | CC1CC2C(C)CC1C1CCCC21 | C=C1CN2CCC1c1ncsc12 | 192.287 | 55.42 | 2.3951 | 3 | 0 | 25 | 16.13 |
CC1C2(NC2CS1(=O)=O)C#CC#N | CC1C2(C#CC#N)NC2CS1(=O)=O | false | CCCCC12CC1CC(C)(C)C2C | O=S1(=O)CC2NC2C1 | 196.231 | 46.2925 | -0.95912 | 4 | 1 | 21 | 79.87 |
NC(=S)N1C=CC(=O)CCC1C#N | N#CC1CCC(=O)C=CN1C(N)=S | false | CCC1CCC(C)CCC1C(C)C | O=C1C=CNCCC1 | 195.247 | 51.4064 | 0.30078 | 3 | 1 | 22 | 70.12 |
CC1C2CN2NS(=O)(=O)C1OC=C | C=COC1C(C)C2CN2NS1(=O)=O | false | CCCC1C(C)C2CC2CC1(C)C | O=S1(=O)CCC2CN2N1 | 204.251 | 46.7835 | -0.3591 | 4 | 1 | 25 | 58.41 |
NN=C1SN=C2N1CC2(O)CC#C | C#CCC1(O)Cn2c1nsc2=NN | false | CCCC1(C)CC2C(CC)CCC21 | N=c1snc2n1CC2 | 196.235 | 47.2012 | -1.0565 | 6 | 2 | 21 | 76.43 |
CN1CCC2=CC3(N)CC3N2C1=S | CN1CCC2=CC3(N)CC3N2C1=S | true | CC1CCC2CC3(C)CC3C2C1C | S=C1NCCC2=CC3CC3N12 | 195.291 | 55.0904 | 0.2761 | 2 | 1 | 26 | 32.5 |
CCC#CCC1=CC2=C(C1)SC=C2 | CCC#CCC1=Cc2ccsc2C1 | false | CCCCCC1CC2CCCC2C1 | C1=Cc2ccsc2C1 | 188.295 | 58.684 | 3.4911 | 1 | 0 | 25 | 0 |
CC1OS(=O)(=O)COCC1CC#C | C#CCC1COCS(=O)(=O)OC1C | false | CCCC1CCCC(C)(C)CC1C | O=S1(=O)COCCCO1 | 204.247 | 47.2258 | 0.3485 | 4 | 0 | 25 | 52.6 |
CN1CCC(CN)C(=N)N(C)C1=S | CN1CCC(CN)C(=N)N(C)C1=S | true | CCC1CCC(C)C(C)C(C)C1C | N=C1CCCNC(=S)N1 | 200.311 | 57.8791 | 0.09077 | 3 | 2 | 29 | 56.35 |
C=C1C2NCC2S(=O)(=O)COC1=O | C=C1C(=O)OCS(=O)(=O)C2CNC12 | false | CC1CCC(C)(C)C2CCC2C1C | C=C1C(=O)OCS(=O)(=O)C2CNC12 | 203.219 | 44.5975 | -1.1879 | 5 | 1 | 22 | 72.47 |
O1C=CN2C=NC3=C(SN=C3)N=C12 | C1=CN2C=Nc3cnsc3N=C2O1 | false | C1CC2CCC3CCCC3CC2C1 | C1=CN2C=Nc3cnsc3N=C2O1 | 192.203 | 49.425 | 1.6074 | 6 | 0 | 17 | 50.08 |
CCNC1=C(N)C2=C(O1)C(O)=CS2 | CCNc1oc2c(O)csc2c1N | false | CCCC1CC2C(C)CCC2C1C | c1cc2sccc2o1 | 198.247 | 54.3319 | 2.2139 | 5 | 3 | 23 | 71.42 |
COC1=C(CC2CC2C=C)SC=N1 | C=CC1CC1Cc1scnc1OC | false | CCC1CCCC1CC1CC1CC | c1ncc(CC2CC2)s1 | 195.287 | 54.164 | 2.5163 | 3 | 0 | 26 | 22.12 |
OC1=C2C(CC2=NS1)C(C=C)C#C | C#CC(C=C)C1Cc2nsc(O)c21 | false | CCC(CC)C1CC2CCC(C)C21 | c1snc2c1CC2 | 191.255 | 52.7438 | 1.9238 | 3 | 1 | 22 | 33.12 |
CC1C2C(C(O)=O)C3=C(C=CS3)N12 | CC1C2C(C(=O)O)c3sccc3N12 | false | CC(C)C1C2CCCC2C2C(C)C12 | c1cc2c(s1)CC1CN21 | 195.243 | 50.4248 | 1.507 | 3 | 1 | 22 | 40.31 |
CC1=NC(CN1)=NOS(=O)(=O)C#N | CC1=NC(=NOS(=O)(=O)C#N)CN1 | false | CCC(C)(C)CCC1CCC(C)C1 | N=C1CNC=N1 | 202.195 | 44.1645 | -0.85102 | 6 | 1 | 19 | 103.91 |
O=CCN1C=COCCNNC1=S | O=CCN1C=COCCNNC1=S | true | CCCC1CCCCCCCC1C | S=C1NC=COCCNN1 | 201.251 | 51.5984 | -0.6322 | 4 | 2 | 24 | 53.6 |
CC(CCN(N)C=N)C1=CC=NS1 | CC(CCN(N)C=N)c1ccns1 | false | CCC(C)CCC(C)C1CCCC1 | c1cnsc1 | 198.295 | 54.8231 | 1.41947 | 4 | 2 | 27 | 66 |
CNS(=O)(=O)NC(C)C(C)CC#N | CNS(=O)(=O)NC(C)C(C)CC#N | true | CCCC(C)C(C)CC(C)(C)CC | 205.283 | 49.9712 | -0.02152 | 3 | 2 | 28 | 81.99 | |
CC(O)C1C(O)CC2=NSC(C)=C12 | Cc1snc2c1C(C(C)O)C(O)C2 | false | CC(C)C1C(C)CC2CCC(C)C21 | c1snc2c1CCC2 | 199.275 | 50.9836 | 0.83292 | 4 | 2 | 26 | 53.35 |
CC(C)C(C)C1NC(=S)NCC1C | CC(C)C(C)C1NC(=S)NCC1C | true | CC1CCC(C)C(C(C)C(C)C)C1 | S=C1NCCCN1 | 200.351 | 60.6904 | 1.7609 | 1 | 2 | 33 | 24.06 |
CC1CC(=N)N=C2SC(C)=C(N)N12 | CC1=C(N)N2C(=NC(=N)CC2C)S1 | false | CC1CC(C)C2C(C1)CC(C)C2C | N=C1CCN2C=CSC2=N1 | 196.279 | 55.5581 | 1.30837 | 4 | 2 | 25 | 65.47 |
COC(=CC1CC=CO1)S(O)(=O)=O | COC(=CC1CC=CO1)S(=O)(=O)O | false | CCC(CC1CCCC1)C(C)(C)C | C1=COCC1 | 206.219 | 45.2706 | 0.6646 | 4 | 1 | 23 | 72.83 |
COC1=C(COCCC=C)C=NS1 | C=CCCOCc1cnsc1OC | false | CCCCCCC1CCCC1CC | c1cnsc1 | 199.275 | 53.136 | 2.2444 | 4 | 0 | 26 | 31.35 |
O=CC1=CC2CNC1COS2(=O)=O | O=CC1=CC2CNC1COS2(=O)=O | true | CCC1CC2CCC1CCC2(C)C | O=S1(=O)OCC2C=CC1CN2 | 203.219 | 44.5975 | -1.1879 | 5 | 1 | 22 | 72.47 |
NCC12CN(O)C(=S)N1OCC=C2 | NCC12C=CCON1C(=S)N(O)C2 | false | CCC12CCCCC1C(C)C(C)C2 | S=C1NCC2C=CCON12 | 201.251 | 49.8069 | -0.523 | 4 | 2 | 24 | 61.96 |
CC(C)C(=C)C(=O)CC1=CSC=N1 | C=C(C(=O)Cc1cscn1)C(C)C | false | CC(C)C(C)C(C)CC1CCCC1 | c1cscn1 | 195.287 | 54.803 | 2.4669 | 3 | 0 | 26 | 29.96 |
CN(C)C1C(N)C2=C(N)SC(C)=C12 | Cc1sc(N)c2c1C(N(C)C)C2N | false | CC(C)C1C(C)C2C(C)CC(C)C12 | c1scc2c1CC2 | 197.307 | 56.8248 | 1.25482 | 4 | 2 | 28 | 55.28 |
ClC1=CN=C2CC(=NN2C1=N)C#N | N#CC1=Nn2c(ncc(Cl)c2=N)C1 | false | CCC1CC2CCC(C)C(C)C2C1 | N=c1ccnc2n1N=CC2 | 193.597 | 45.2417 | 0.29975 | 5 | 1 | 17 | 77.82 |
NC1=C(O)SC(C(C=C)C#N)=C1N | C=CC(C#N)c1sc(O)c(N)c1N | false | CCC(CC)C1CC(C)C(C)C1C | c1ccsc1 | 195.247 | 53.3596 | 1.41128 | 5 | 3 | 22 | 96.06 |
CN(CCN1C=CSC1=N)C(C)=N | CC(=N)N(C)CCn1ccsc1=N | false | CC(C)C(C)CCC1CCCC1C | N=c1[nH]ccs1 | 198.295 | 54.1944 | 0.95804 | 4 | 2 | 27 | 55.87 |
CCC(=N)N1C=CS(=O)(=O)C1=CO | CCC(=N)N1C=CS(=O)(=O)C1=CO | true | CCC(C)C1CCC(C)(C)C1CC | C=C1NC=CS1(=O)=O | 202.235 | 48.6283 | 0.93217 | 4 | 2 | 23 | 81.46 |
N=CN1CC2OC2C2=C(O1)SN=C2 | N=CN1CC2OC2c2cnsc2O1 | false | CCC1CC2CCCC2C2CC2C1 | c1nsc2c1C1OC1CNO2 | 197.219 | 45.8457 | 0.79947 | 5 | 1 | 20 | 61.74 |
CCC(O)CC1=C2SN=CN2C=N1 | CCC(O)Cc1ncn2cnsc12 | false | CCC(C)CC1CCC2CCCC21 | c1ncn2cnsc12 | 197.263 | 50.8658 | 1.1042 | 5 | 1 | 24 | 50.42 |
CC12COC=C1CC(=O)N2C(N)=S | CC12COC=C1CC(=O)N2C(N)=S | true | CC(C)C1C(C)CC2CCCC21C | O=C1CC2=COCC2N1 | 198.247 | 50.6884 | 0.1351 | 3 | 1 | 23 | 55.56 |
CN1C=C(Cl)C(=NN)C(C#C)=C1C | C#Cc1c(C)n(C)cc(Cl)c1=NN | false | CCC1C(C)CC(C)C(C)C1CC | N=c1cc[nH]cc1 | 195.653 | 52.8454 | 0.74262 | 3 | 1 | 23 | 43.31 |
CN(C(N)=S)C12CCC1CC1NC21 | CN(C(N)=S)C12CCC1CC1NC12 | false | CC(C)C(C)C12CCC1CC1CC12 | C1CC2C1CC1NC12 | 197.307 | 55.3321 | 0.0547 | 2 | 2 | 28 | 51.2 |
CC(N1CCC1)C1=NSC(C)=C1Cl | Cc1snc(C(C)N2CCC2)c1Cl | false | CC1CCC(C(C)C2CCC2)C1C | c1cc(CN2CCC2)ns1 | 216.737 | 56.466 | 2.87162 | 3 | 0 | 26 | 16.13 |
CCC1CNN=C2N1SC(N)=C2Cl | CCC1CNN=C2C(Cl)=C(N)SN21 | false | CCC1CCCC2C(C)C(C)CC12 | C1=CC2=NNCCN2S1 | 218.713 | 56.0131 | 1.0121 | 5 | 2 | 24 | 53.65 |
C=CCN1CS(=O)(=O)C(=C)C2CC12 | C=CCN1CS(=O)(=O)C(=C)C2CC21 | false | CCCC1CC(C)(C)C(C)C2CC12 | C=C1C2CC2NCS1(=O)=O | 199.275 | 51.7248 | 0.7625 | 3 | 0 | 26 | 37.38 |
ClC1=CSC2=C1N(N=N2)C1COC1 | Clc1csc2nnn(C3COC3)c12 | false | CC1CCC2CCC(C3CCC3)C12 | c1cc2c(nnn2C2COC2)s1 | 215.665 | 50.271 | 1.7175 | 5 | 0 | 19 | 39.94 |
CCC1=CC2NC(C(=O)C1)S2(=O)=O | CCC1=CC2NC(C(=O)C1)S2(=O)=O | true | CCC1CC(C)C2CC(C1)C2(C)C | O=C1CC=CC2NC1S2(=O)=O | 201.247 | 47.6295 | -0.0342 | 4 | 1 | 24 | 63.24 |
CCNNC(=S)N1CC1C1COC1 | CCNNC(=S)N1CC1C1COC1 | true | CCCCC(C)C1CC1C1CCC1 | C1OCC1C1CN1 | 201.295 | 54.2134 | -0.284 | 3 | 2 | 28 | 36.3 |
CNC1CCCC2=C(OC1)SN=N2 | CNC1CCCc2nnsc2OC1 | false | CCC1CCCC2CCCC2CC1 | C1CCOc2snnc2CC1 | 199.279 | 51.1897 | 0.8412 | 5 | 1 | 26 | 47.04 |
C#CC1=NN=CCNC2=CC1=CS2 | C#CC1=NN=CCNc2cc1cs2 | false | CCC1CCCCCC2CCC1C2 | C1=NN=Cc2csc(c2)NC1 | 189.243 | 56.6707 | 1.5817 | 4 | 1 | 20 | 36.75 |
CCC=COC1=NSC(=N1)C(C)N | CCC=COc1nsc(C(C)N)n1 | false | CCCCCC1CCC(C(C)C)C1 | c1ncsn1 | 199.279 | 52.5704 | 1.8603 | 5 | 1 | 26 | 61.03 |
CN(CC=O)C(=N)S(=O)(=O)N1CC1 | CN(CC=O)C(=N)S(=O)(=O)N1CC1 | true | CCCC(C)C(C)C(C)(C)C1CC1 | C1CN1 | 205.239 | 46.9135 | -1.30273 | 4 | 1 | 24 | 81.31 |
CN=C(NC=CC#CC)S(N)(=O)=O | CC#CC=CNC(=NC)S(N)(=O)=O | false | CCCCCCC(CC)C(C)(C)C | 201.251 | 52.1919 | -0.6127 | 3 | 2 | 24 | 84.55 | |
CC(C(N)=O)C1=NC(C#N)=C(O)S1 | CC(C(N)=O)c1nc(C#N)c(O)s1 | false | CCC1CC(C(C)C(C)C)CC1C | c1cscn1 | 197.219 | 46.1032 | 0.30918 | 5 | 2 | 20 | 100 |
CC1=C2CC#CC(N)CCC(S2)=C1 | Cc1cc2sc1CC#CC(N)CC2 | false | CC1CCCC2CC(CC1)CC2C | C1#CCc2ccc(s2)CCC1 | 191.299 | 56.8324 | 1.87592 | 2 | 1 | 26 | 26.02 |
CC1=C(Cl)C(Cl)=CC(=NO)N1C=O | Cc1c(Cl)c(Cl)cc(=NO)n1C=O | false | CCC1CC(C)C(C)C(C)C1CC | N=c1cccc[nH]1 | 221.043 | 48.687 | 1.43152 | 4 | 1 | 19 | 54.59 |
CC12CC1C1OS(=O)(=O)CC1NC2 | CC12CNC3CS(=O)(=O)OC3C1C2 | false | CC1(C)CC2CCC3(C)CC3C2C1 | O=S1(=O)CC2NCC3CC3C2O1 | 203.263 | 46.6645 | -0.287 | 4 | 1 | 26 | 55.4 |
NN1CCNC=C(CC#C)S1(=O)=O | C#CCC1=CNCCN(N)S1(=O)=O | false | CCCC1CCCCC(C)C1(C)C | O=S1(=O)C=CNCCN1 | 201.251 | 49.3489 | -1.0402 | 4 | 2 | 24 | 75.43 |
CC1(C)NNS(=O)(=O)C2(NC12)C=O | CC1(C)NNS(=O)(=O)C2(C=O)NC12 | false | CCC12CC1C(C)(C)CCC2(C)C | O=S1(=O)NNCC2NC21 | 205.239 | 44.9889 | -1.9304 | 5 | 3 | 24 | 97.21 |
C=C1CC(CN2SC(=O)N=C12)C#C | C#CC1CC(=C)c2nc(=O)sn2C1 | false | CCC1CC(C)C2CC(C)CC2C1 | C=C1CCCn2sc(=O)nc21 | 192.243 | 52.348 | 0.9711 | 4 | 0 | 21 | 34.89 |
NCC1C(=NO)C(OS1(=O)=O)C#C | C#CC1OS(=O)(=O)C(CN)C1=NO | false | CCC1CC(C)(C)C(CC)C1CC | N=C1COS(=O)(=O)C1 | 204.207 | 44.6897 | -1.4943 | 6 | 2 | 21 | 101.98 |
O=S1(=O)CCN2CC3C1C2C1CN31 | O=S1(=O)CCN2CC3C1C2C1CN13 | false | CC1(C)CCC2CC3C4CC4C2C31 | O=S1(=O)CCN2CC3C1C2C1CN13 | 200.263 | 47.2178 | -1.466 | 4 | 0 | 25 | 40.39 |
CON1C=CC2(C)CC2N(N)C1=S | CON1C=CC2(C)CC2N(N)C1=S | true | CCC1CCC2(C)CC2C(C)C1C | S=C1NC=CC2CC2N1 | 199.279 | 53.1244 | 0.6163 | 3 | 1 | 26 | 41.73 |
CC1NC(C)=CS(=O)(=O)C1(O)C#C | C#CC1(O)C(C)NC(C)=CS1(=O)=O | false | CCC1(C)C(C)CC(C)CC1(C)C | O=S1(=O)C=CNCC1 | 201.247 | 49.0573 | -0.424 | 4 | 2 | 24 | 66.4 |
CC1=NC2=C(CCC2=C)C(N)=C1Cl | C=C1CCc2c1nc(C)c(Cl)c2N | false | CC1CC2C(C)CCC2C(C)C1C | C=C1CCc2cccnc21 | 194.665 | 55.7514 | 2.58502 | 2 | 1 | 24 | 38.91 |
CN1OCCC#CCONS1(=O)=O | CN1OCCC#CCONS1(=O)=O | true | CC1CCCCCCCCC1(C)C | O=S1(=O)NOCC#CCCON1 | 206.223 | 44.1155 | -0.9771 | 4 | 1 | 23 | 67.87 |
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